Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556757/Gau-31454.inp" -scrdir="/scratch/webmo-13362/556757/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31455. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Galacto-Ax C14H18O7 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 O 6 B7 1 A6 2 D5 0 C 8 B8 6 A7 1 D6 0 O 9 B9 8 A8 6 D7 0 C 5 B10 6 A9 1 D8 0 H 11 B11 5 A10 6 D9 0 H 11 B12 5 A11 6 D10 0 H 9 B13 10 A12 11 D11 0 C 9 B14 10 A13 11 D12 0 C 15 B15 9 A14 10 D13 0 C 16 B16 15 A15 9 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 15 B19 9 A18 10 D17 0 H 20 B20 15 A19 9 D18 0 H 19 B21 20 A20 15 D19 0 O 18 B22 19 A21 20 D20 0 C 23 B23 18 A22 19 D21 0 H 24 B24 23 A23 18 D22 0 H 24 B25 23 A24 18 D23 0 H 24 B26 23 A25 18 D24 0 H 17 B27 18 A26 19 D25 0 H 16 B28 15 A27 9 D26 0 H 5 B29 6 A28 1 D27 0 O 3 B30 2 A29 1 D28 0 H 31 B31 3 A30 2 D29 0 H 3 B32 2 A31 1 D30 0 H 2 B33 1 A32 6 D31 0 O 2 B34 1 A33 6 D32 0 H 35 B35 2 A34 1 D33 0 H 1 B36 2 A35 3 D34 0 O 1 B37 2 A36 3 D35 0 H 38 B38 1 A37 2 D36 0 Variables: B1 1.54107 B2 1.53702 B3 1.40766 B4 1.43116 B5 1.53422 B6 1.09911 B7 1.43711 B8 1.4191 B9 1.41248 B10 1.52568 B11 1.09991 B12 1.0925 B13 1.09439 B14 1.53001 B15 1.40011 B16 1.39583 B17 1.39588 B18 1.39628 B19 1.4003 B20 1.08595 B21 1.08691 B22 1.5 B23 1.5 B24 1.09 B25 1.09 B26 1.09 B27 1.0868 B28 1.08576 B29 1.09952 B30 1.42244 B31 0.97014 B32 1.09589 B33 1.09454 B34 1.41383 B35 0.97235 B36 1.09562 B37 1.41548 B38 0.97218 A1 110.27525 A2 113.12284 A3 114.87913 A4 110.07124 A5 109.35148 A6 105.48782 A7 114.45821 A8 111.91712 A9 109.13434 A10 109.04031 A11 110.35435 A12 104.46631 A13 113.03371 A14 120.89226 A15 120.3709 A16 120.21636 A17 119.66337 A18 119.81323 A19 119.18393 A20 119.74869 A21 120.17052 A22 120. A23 109.47122 A24 109.47122 A25 109.47122 A26 120.11943 A27 119.465 A28 108.94006 A29 105.85167 A30 107.93976 A31 110.14151 A32 108.64318 A33 113.21209 A34 106.03743 A35 108.676 A36 112.86101 A37 105.90932 D1 54.66789 D2 -56.9988 D3 -50.12697 D4 170.5794 D5 -71.62655 D6 176.92704 D7 -56.03343 D8 -168.47303 D9 -71.68839 D10 168.59367 D11 167.70599 D12 -73.09515 D13 152.87234 D14 176.21493 D15 -0.34267 D16 -0.0231 D17 -31.56553 D18 3.72942 D19 -179.86012 D20 -179.98787 D21 0. D22 -180. D23 -60. D24 60. D25 -179.98284 D26 -4.37748 D27 72.13009 D28 -68.75261 D29 -169.66412 D30 171.74134 D31 67.68261 D32 -174.20494 D33 72.49559 D34 68.51173 D35 -174.16062 D36 68.9042 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5411 estimate D2E/DX2 ! ! R2 R(1,6) 1.5342 estimate D2E/DX2 ! ! R3 R(1,37) 1.0956 estimate D2E/DX2 ! ! R4 R(1,38) 1.4155 estimate D2E/DX2 ! ! R5 R(2,3) 1.537 estimate D2E/DX2 ! ! R6 R(2,34) 1.0945 estimate D2E/DX2 ! ! R7 R(2,35) 1.4138 estimate D2E/DX2 ! ! R8 R(3,4) 1.4077 estimate D2E/DX2 ! ! R9 R(3,31) 1.4224 estimate D2E/DX2 ! ! R10 R(3,33) 1.0959 estimate D2E/DX2 ! ! R11 R(4,5) 1.4312 estimate D2E/DX2 ! ! R12 R(5,6) 1.5324 estimate D2E/DX2 ! ! R13 R(5,11) 1.5257 estimate D2E/DX2 ! ! R14 R(5,30) 1.0995 estimate D2E/DX2 ! ! R15 R(6,7) 1.0991 estimate D2E/DX2 ! ! R16 R(6,8) 1.4371 estimate D2E/DX2 ! ! R17 R(8,9) 1.4191 estimate D2E/DX2 ! ! R18 R(9,10) 1.4125 estimate D2E/DX2 ! ! R19 R(9,14) 1.0944 estimate D2E/DX2 ! ! R20 R(9,15) 1.53 estimate D2E/DX2 ! ! R21 R(10,11) 1.4263 estimate D2E/DX2 ! ! R22 R(11,12) 1.0999 estimate D2E/DX2 ! ! R23 R(11,13) 1.0925 estimate D2E/DX2 ! ! R24 R(15,16) 1.4001 estimate D2E/DX2 ! ! R25 R(15,20) 1.4003 estimate D2E/DX2 ! ! R26 R(16,17) 1.3958 estimate D2E/DX2 ! ! R27 R(16,29) 1.0858 estimate D2E/DX2 ! ! R28 R(17,18) 1.3959 estimate D2E/DX2 ! ! R29 R(17,28) 1.0868 estimate D2E/DX2 ! ! R30 R(18,19) 1.3963 estimate D2E/DX2 ! ! R31 R(18,23) 1.5 estimate D2E/DX2 ! ! R32 R(19,20) 1.3953 estimate D2E/DX2 ! ! R33 R(19,22) 1.0869 estimate D2E/DX2 ! ! R34 R(20,21) 1.0859 estimate D2E/DX2 ! ! R35 R(23,24) 1.5 estimate D2E/DX2 ! ! R36 R(24,25) 1.09 estimate D2E/DX2 ! ! R37 R(24,26) 1.09 estimate D2E/DX2 ! ! R38 R(24,27) 1.09 estimate D2E/DX2 ! ! R39 R(31,32) 0.9701 estimate D2E/DX2 ! ! R40 R(35,36) 0.9723 estimate D2E/DX2 ! ! R41 R(38,39) 0.9722 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.0712 estimate D2E/DX2 ! ! A2 A(2,1,37) 108.676 estimate D2E/DX2 ! ! A3 A(2,1,38) 112.861 estimate D2E/DX2 ! ! A4 A(6,1,37) 108.4561 estimate D2E/DX2 ! ! A5 A(6,1,38) 110.5527 estimate D2E/DX2 ! ! A6 A(37,1,38) 106.0419 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.2752 estimate D2E/DX2 ! ! A8 A(1,2,34) 108.6432 estimate D2E/DX2 ! ! A9 A(1,2,35) 113.2121 estimate D2E/DX2 ! ! A10 A(3,2,34) 107.6912 estimate D2E/DX2 ! ! A11 A(3,2,35) 110.2719 estimate D2E/DX2 ! ! A12 A(34,2,35) 106.5195 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.1228 estimate D2E/DX2 ! ! A14 A(2,3,31) 105.8517 estimate D2E/DX2 ! ! A15 A(2,3,33) 110.1415 estimate D2E/DX2 ! ! A16 A(4,3,31) 112.3339 estimate D2E/DX2 ! ! A17 A(4,3,33) 104.9365 estimate D2E/DX2 ! ! A18 A(31,3,33) 110.5336 estimate D2E/DX2 ! ! A19 A(3,4,5) 114.8791 estimate D2E/DX2 ! ! A20 A(4,5,6) 112.1183 estimate D2E/DX2 ! ! A21 A(4,5,11) 107.3958 estimate D2E/DX2 ! ! A22 A(4,5,30) 109.807 estimate D2E/DX2 ! ! A23 A(6,5,11) 109.1343 estimate D2E/DX2 ! ! A24 A(6,5,30) 108.9401 estimate D2E/DX2 ! ! A25 A(11,5,30) 109.4047 estimate D2E/DX2 ! ! A26 A(1,6,5) 113.2238 estimate D2E/DX2 ! ! A27 A(1,6,7) 109.3515 estimate D2E/DX2 ! ! A28 A(1,6,8) 105.4878 estimate D2E/DX2 ! ! A29 A(5,6,7) 108.9296 estimate D2E/DX2 ! ! A30 A(5,6,8) 110.1707 estimate D2E/DX2 ! ! A31 A(7,6,8) 109.6023 estimate D2E/DX2 ! ! A32 A(6,8,9) 114.4582 estimate D2E/DX2 ! ! A33 A(8,9,10) 111.9171 estimate D2E/DX2 ! ! A34 A(8,9,14) 104.372 estimate D2E/DX2 ! ! A35 A(8,9,15) 112.6417 estimate D2E/DX2 ! ! A36 A(10,9,14) 104.4663 estimate D2E/DX2 ! ! A37 A(10,9,15) 113.0337 estimate D2E/DX2 ! ! A38 A(14,9,15) 109.6924 estimate D2E/DX2 ! ! A39 A(9,10,11) 113.7856 estimate D2E/DX2 ! ! A40 A(5,11,10) 111.6652 estimate D2E/DX2 ! ! A41 A(5,11,12) 109.0403 estimate D2E/DX2 ! ! A42 A(5,11,13) 110.3543 estimate D2E/DX2 ! ! A43 A(10,11,12) 110.8547 estimate D2E/DX2 ! ! A44 A(10,11,13) 105.8497 estimate D2E/DX2 ! ! A45 A(12,11,13) 109.0187 estimate D2E/DX2 ! ! A46 A(9,15,16) 120.8923 estimate D2E/DX2 ! ! A47 A(9,15,20) 119.8132 estimate D2E/DX2 ! ! A48 A(16,15,20) 119.148 estimate D2E/DX2 ! ! A49 A(15,16,17) 120.3709 estimate D2E/DX2 ! ! A50 A(15,16,29) 119.465 estimate D2E/DX2 ! ! A51 A(17,16,29) 120.1614 estimate D2E/DX2 ! ! A52 A(16,17,18) 120.2164 estimate D2E/DX2 ! ! A53 A(16,17,28) 119.6642 estimate D2E/DX2 ! ! A54 A(18,17,28) 120.1194 estimate D2E/DX2 ! ! A55 A(17,18,19) 119.6634 estimate D2E/DX2 ! ! A56 A(17,18,23) 120.1661 estimate D2E/DX2 ! ! A57 A(19,18,23) 120.1705 estimate D2E/DX2 ! ! A58 A(18,19,20) 120.1516 estimate D2E/DX2 ! ! A59 A(18,19,22) 120.0997 estimate D2E/DX2 ! ! A60 A(20,19,22) 119.7487 estimate D2E/DX2 ! ! A61 A(15,20,19) 120.4471 estimate D2E/DX2 ! ! A62 A(15,20,21) 119.1839 estimate D2E/DX2 ! ! A63 A(19,20,21) 120.3689 estimate D2E/DX2 ! ! A64 A(18,23,24) 120.0 estimate D2E/DX2 ! ! A65 A(23,24,25) 109.4712 estimate D2E/DX2 ! ! A66 A(23,24,26) 109.4712 estimate D2E/DX2 ! ! A67 A(23,24,27) 109.4712 estimate D2E/DX2 ! ! A68 A(25,24,26) 109.4712 estimate D2E/DX2 ! ! A69 A(25,24,27) 109.4712 estimate D2E/DX2 ! ! A70 A(26,24,27) 109.4712 estimate D2E/DX2 ! ! A71 A(3,31,32) 107.9398 estimate D2E/DX2 ! ! A72 A(2,35,36) 106.0374 estimate D2E/DX2 ! ! A73 A(1,38,39) 105.9093 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -50.127 estimate D2E/DX2 ! ! D2 D(6,1,2,34) 67.6826 estimate D2E/DX2 ! ! D3 D(6,1,2,35) -174.2049 estimate D2E/DX2 ! ! D4 D(37,1,2,3) 68.5117 estimate D2E/DX2 ! ! D5 D(37,1,2,34) -173.6787 estimate D2E/DX2 ! ! D6 D(37,1,2,35) -55.5662 estimate D2E/DX2 ! ! D7 D(38,1,2,3) -174.1606 estimate D2E/DX2 ! ! D8 D(38,1,2,34) -56.351 estimate D2E/DX2 ! ! D9 D(38,1,2,35) 61.7614 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 48.9214 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 170.5794 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -71.6265 estimate D2E/DX2 ! ! D13 D(37,1,6,5) -69.8522 estimate D2E/DX2 ! ! D14 D(37,1,6,7) 51.8058 estimate D2E/DX2 ! ! D15 D(37,1,6,8) 169.5999 estimate D2E/DX2 ! ! D16 D(38,1,6,5) 174.2824 estimate D2E/DX2 ! ! D17 D(38,1,6,7) -64.0596 estimate D2E/DX2 ! ! D18 D(38,1,6,8) 53.7344 estimate D2E/DX2 ! ! D19 D(2,1,38,39) 68.9042 estimate D2E/DX2 ! ! D20 D(6,1,38,39) -54.8643 estimate D2E/DX2 ! ! D21 D(37,1,38,39) -172.2258 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 54.6679 estimate D2E/DX2 ! ! D23 D(1,2,3,31) -68.7526 estimate D2E/DX2 ! ! D24 D(1,2,3,33) 171.7413 estimate D2E/DX2 ! ! D25 D(34,2,3,4) -63.7267 estimate D2E/DX2 ! ! D26 D(34,2,3,31) 172.8528 estimate D2E/DX2 ! ! D27 D(34,2,3,33) 53.3468 estimate D2E/DX2 ! ! D28 D(35,2,3,4) -179.5742 estimate D2E/DX2 ! ! D29 D(35,2,3,31) 57.0053 estimate D2E/DX2 ! ! D30 D(35,2,3,33) -62.5008 estimate D2E/DX2 ! ! D31 D(1,2,35,36) 72.4956 estimate D2E/DX2 ! ! D32 D(3,2,35,36) -51.5842 estimate D2E/DX2 ! ! D33 D(34,2,35,36) -168.1641 estimate D2E/DX2 ! ! D34 D(2,3,4,5) -56.9988 estimate D2E/DX2 ! ! D35 D(31,3,4,5) 62.7712 estimate D2E/DX2 ! ! D36 D(33,3,4,5) -177.0929 estimate D2E/DX2 ! ! D37 D(2,3,31,32) -169.6641 estimate D2E/DX2 ! ! D38 D(4,3,31,32) 66.4193 estimate D2E/DX2 ! ! D39 D(33,3,31,32) -50.4162 estimate D2E/DX2 ! ! D40 D(3,4,5,6) 53.5262 estimate D2E/DX2 ! ! D41 D(3,4,5,11) 173.4016 estimate D2E/DX2 ! ! D42 D(3,4,5,30) -67.7238 estimate D2E/DX2 ! ! D43 D(4,5,6,1) -49.6174 estimate D2E/DX2 ! ! D44 D(4,5,6,7) -171.5118 estimate D2E/DX2 ! ! D45 D(4,5,6,8) 68.2346 estimate D2E/DX2 ! ! D46 D(11,5,6,1) -168.473 estimate D2E/DX2 ! ! D47 D(11,5,6,7) 69.6326 estimate D2E/DX2 ! ! D48 D(11,5,6,8) -50.621 estimate D2E/DX2 ! ! D49 D(30,5,6,1) 72.1301 estimate D2E/DX2 ! ! D50 D(30,5,6,7) -49.7643 estimate D2E/DX2 ! ! D51 D(30,5,6,8) -170.0179 estimate D2E/DX2 ! ! D52 D(4,5,11,10) -70.6049 estimate D2E/DX2 ! ! D53 D(4,5,11,12) 166.5531 estimate D2E/DX2 ! ! D54 D(4,5,11,13) 46.8352 estimate D2E/DX2 ! ! D55 D(6,5,11,10) 51.1537 estimate D2E/DX2 ! ! D56 D(6,5,11,12) -71.6884 estimate D2E/DX2 ! ! D57 D(6,5,11,13) 168.5937 estimate D2E/DX2 ! ! D58 D(30,5,11,10) 170.2621 estimate D2E/DX2 ! ! D59 D(30,5,11,12) 47.42 estimate D2E/DX2 ! ! D60 D(30,5,11,13) -72.2979 estimate D2E/DX2 ! ! D61 D(1,6,8,9) 176.927 estimate D2E/DX2 ! ! D62 D(5,6,8,9) 54.3993 estimate D2E/DX2 ! ! D63 D(7,6,8,9) -65.4478 estimate D2E/DX2 ! ! D64 D(6,8,9,10) -56.0334 estimate D2E/DX2 ! ! D65 D(6,8,9,14) -168.4332 estimate D2E/DX2 ! ! D66 D(6,8,9,15) 72.6339 estimate D2E/DX2 ! ! D67 D(8,9,10,11) 55.3651 estimate D2E/DX2 ! ! D68 D(14,9,10,11) 167.706 estimate D2E/DX2 ! ! D69 D(15,9,10,11) -73.0952 estimate D2E/DX2 ! ! D70 D(8,9,15,16) 24.7884 estimate D2E/DX2 ! ! D71 D(8,9,15,20) -159.6495 estimate D2E/DX2 ! ! D72 D(10,9,15,16) 152.8723 estimate D2E/DX2 ! ! D73 D(10,9,15,20) -31.5655 estimate D2E/DX2 ! ! D74 D(14,9,15,16) -90.9929 estimate D2E/DX2 ! ! D75 D(14,9,15,20) 84.5692 estimate D2E/DX2 ! ! D76 D(9,10,11,5) -54.3113 estimate D2E/DX2 ! ! D77 D(9,10,11,12) 67.4899 estimate D2E/DX2 ! ! D78 D(9,10,11,13) -174.4329 estimate D2E/DX2 ! ! D79 D(9,15,16,17) 176.2149 estimate D2E/DX2 ! ! D80 D(9,15,16,29) -4.3775 estimate D2E/DX2 ! ! D81 D(20,15,16,17) 0.6237 estimate D2E/DX2 ! ! D82 D(20,15,16,29) -179.9687 estimate D2E/DX2 ! ! D83 D(9,15,20,19) -176.1868 estimate D2E/DX2 ! ! D84 D(9,15,20,21) 3.7294 estimate D2E/DX2 ! ! D85 D(16,15,20,19) -0.5471 estimate D2E/DX2 ! ! D86 D(16,15,20,21) 179.3691 estimate D2E/DX2 ! ! D87 D(15,16,17,18) -0.3427 estimate D2E/DX2 ! ! D88 D(15,16,17,28) 179.6173 estimate D2E/DX2 ! ! D89 D(29,16,17,18) -179.7461 estimate D2E/DX2 ! ! D90 D(29,16,17,28) 0.2138 estimate D2E/DX2 ! ! D91 D(16,17,18,19) -0.0231 estimate D2E/DX2 ! ! D92 D(16,17,18,23) -179.9353 estimate D2E/DX2 ! ! D93 D(28,17,18,19) -179.9828 estimate D2E/DX2 ! ! D94 D(28,17,18,23) 0.105 estimate D2E/DX2 ! ! D95 D(17,18,19,20) 0.0999 estimate D2E/DX2 ! ! D96 D(17,18,19,22) -179.8513 estimate D2E/DX2 ! ! D97 D(23,18,19,20) -179.9879 estimate D2E/DX2 ! ! D98 D(23,18,19,22) 0.0608 estimate D2E/DX2 ! ! D99 D(17,18,23,24) 179.9117 estimate D2E/DX2 ! ! D100 D(19,18,23,24) 0.0 estimate D2E/DX2 ! ! D101 D(18,19,20,15) 0.1884 estimate D2E/DX2 ! ! D102 D(18,19,20,21) -179.7268 estimate D2E/DX2 ! ! D103 D(22,19,20,15) -179.8601 estimate D2E/DX2 ! ! D104 D(22,19,20,21) 0.2247 estimate D2E/DX2 ! ! D105 D(18,23,24,25) 180.0 estimate D2E/DX2 ! ! D106 D(18,23,24,26) -60.0 estimate D2E/DX2 ! ! D107 D(18,23,24,27) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 231 maximum allowed number of steps= 234. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.541070 3 6 0 1.441780 0.000000 2.073693 4 8 0 2.219762 1.056135 1.562967 5 6 0 2.305959 1.104717 0.135234 6 6 0 0.923833 1.105950 -0.526525 7 1 0 1.048328 0.990219 -1.612414 8 8 0 0.242258 2.340160 -0.248197 9 6 0 0.970309 3.505973 -0.601259 10 8 0 2.238161 3.544172 0.020179 11 6 0 3.038357 2.391168 -0.234001 12 1 0 3.333398 2.344916 -1.292593 13 1 0 3.934069 2.508245 0.380445 14 1 0 0.413221 4.325303 -0.136453 15 6 0 1.038519 3.722099 -2.114386 16 6 0 0.060247 3.187865 -2.961660 17 6 0 0.089040 3.457234 -4.330950 18 6 0 1.090849 4.268500 -4.866409 19 6 0 2.064679 4.810227 -4.025102 20 6 0 2.037451 4.540087 -2.656477 21 1 0 2.790494 4.963147 -1.998274 22 1 0 2.846579 5.444827 -4.434122 23 8 0 1.119872 4.558413 -6.337839 24 6 0 2.196967 5.432295 -6.908977 25 1 0 2.054782 5.527656 -7.985448 26 1 0 2.147730 6.418425 -6.447216 27 1 0 3.171077 4.985825 -6.709293 28 1 0 -0.672462 3.031493 -4.979013 29 1 0 -0.717006 2.553371 -2.546720 30 1 0 2.877248 0.240507 -0.233151 31 8 0 1.978083 -1.275338 1.743174 32 1 0 2.825463 -1.372108 2.205513 33 1 0 1.442920 0.147789 3.159570 34 1 0 -0.483846 0.917323 1.890965 35 8 0 -0.728070 -1.076246 2.098310 36 1 0 -0.190290 -1.871868 1.945857 37 1 0 0.380205 -0.965787 -0.350836 38 8 0 -1.297526 0.132699 -0.549910 39 1 0 -1.583118 1.038737 -0.343361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541070 0.000000 3 C 2.525655 1.537016 0.000000 4 O 2.913011 2.458301 1.407664 0.000000 5 C 2.560495 2.917914 2.392661 1.431158 0.000000 6 C 1.534217 2.520226 2.872721 2.459246 1.532383 7 H 2.163193 3.467562 3.837020 3.385211 2.156158 8 O 2.365722 2.955760 3.508045 2.973140 2.435611 9 C 3.687121 4.221720 4.435031 3.499531 2.844717 10 O 4.191769 4.459106 4.172804 2.927604 2.443108 11 C 3.873507 4.254430 3.686759 2.383591 1.525679 12 H 4.275626 4.963851 4.517602 3.324961 2.152304 13 H 4.681125 4.807831 3.920444 2.538864 2.163507 14 H 4.347139 4.657583 4.964970 4.103545 3.745457 15 C 4.404903 5.319295 5.617530 4.693147 3.676667 16 C 4.351729 5.517308 6.117671 5.447938 4.355856 17 C 5.542339 6.814764 7.402825 6.711447 5.513244 18 C 6.564448 7.775977 8.155259 7.275343 6.041725 19 C 6.603229 7.640906 7.792405 6.733779 5.576505 20 C 5.640963 6.510222 6.583442 5.474931 4.434807 21 H 6.034301 6.704225 6.559937 5.317228 4.435551 22 H 7.576978 8.570418 8.600654 7.457788 6.325175 23 O 7.886790 9.171175 9.572702 8.711972 7.432058 24 C 9.059274 10.282985 10.524661 9.535467 8.268054 25 H 9.926957 11.204090 11.494218 10.544854 9.250456 26 H 9.347487 10.470035 10.691138 9.639625 8.461038 27 H 8.940290 10.148037 10.246451 9.207484 7.915742 28 H 5.867941 7.221748 7.962451 7.420547 6.224065 29 H 3.676899 4.872764 5.703356 5.268382 4.292993 30 H 2.896681 3.388843 2.727625 2.079321 1.099516 31 O 2.928814 2.362233 1.422445 2.350883 2.890957 32 H 3.837996 3.210516 1.953109 2.583816 3.269649 33 H 3.476599 2.173339 1.095889 1.994421 3.287424 34 H 2.156696 1.094539 2.140773 2.726966 3.301624 35 O 2.468055 1.413827 2.422222 3.677411 4.220853 36 H 2.706744 1.924566 2.486742 3.811582 4.285986 37 H 1.095622 2.157917 2.817450 3.336882 2.869108 38 O 1.415480 2.464422 3.795352 4.205746 3.794647 39 H 1.924353 2.671388 4.008882 4.253973 3.918970 6 7 8 9 10 6 C 0.000000 7 H 1.099112 0.000000 8 O 1.437111 2.081629 0.000000 9 C 2.401637 2.712479 1.419095 0.000000 10 O 2.823344 3.256339 2.346338 1.412478 0.000000 11 C 2.491700 2.796944 2.796600 2.377917 1.426303 12 H 2.815653 2.675638 3.262811 2.722166 2.088332 13 H 3.442462 3.821438 3.748722 3.277664 2.019664 14 H 3.282852 3.701974 1.995622 1.094391 1.991257 15 C 3.062465 2.777632 2.454883 1.530005 2.455029 16 C 3.318138 2.761597 2.848616 2.549686 3.709667 17 C 4.549623 3.794316 4.235588 3.832702 4.853721 18 C 5.372542 4.619244 5.076069 4.334452 5.071461 19 C 5.221421 4.631036 4.866976 3.823797 4.242321 20 C 4.191675 3.830143 3.723199 2.536159 2.862974 21 H 4.530832 4.355248 4.054175 2.718102 2.528382 22 H 6.147530 5.571290 5.826097 4.687257 4.880928 23 O 6.762345 5.921720 6.540229 5.834240 6.534803 24 C 7.814974 7.007495 7.599222 6.708406 7.181915 25 H 8.744487 7.887765 8.562150 7.732368 8.249721 26 H 8.048285 7.351831 7.660999 6.636558 7.077903 27 H 7.637418 6.815358 7.571214 6.658935 6.945106 28 H 5.106910 4.296732 4.867779 4.699847 5.807451 29 H 2.978014 2.536292 2.499771 2.745779 4.037781 30 H 2.156592 2.410266 3.369264 3.799367 3.374435 31 O 3.454491 4.154174 4.477775 5.419678 5.124844 32 H 4.149819 4.828599 5.145346 5.925812 5.412063 33 H 3.843802 4.861812 4.226222 5.064049 4.692931 34 H 2.803818 3.824466 2.669776 3.876449 4.220130 35 O 3.792165 4.603840 4.256696 5.582911 5.870725 36 H 4.027573 4.731492 4.768874 6.062670 6.240121 37 H 2.149068 2.421555 3.310416 4.517475 4.891767 38 O 2.425325 2.714275 2.708293 4.065057 4.946133 39 H 2.514532 2.921876 2.243825 3.560021 4.583834 11 12 13 14 15 11 C 0.000000 12 H 1.099911 0.000000 13 H 1.092498 1.785087 0.000000 14 H 3.262166 3.712954 3.995654 0.000000 15 C 3.050668 2.799723 4.010216 2.160341 0.000000 16 C 4.116307 3.769598 5.161206 3.065967 1.400105 17 C 5.159453 4.582000 6.154841 4.295631 2.425865 18 C 5.364360 4.636956 6.221887 4.778587 2.806229 19 C 4.601341 3.892815 5.310611 4.252535 2.426491 20 C 3.389403 2.891095 4.116848 3.005790 1.400297 21 H 3.128764 2.765477 3.604526 3.086203 2.150139 22 H 5.196405 4.440230 5.743362 5.064042 3.408526 23 O 6.755322 5.937489 7.566917 6.245870 4.306228 24 C 7.383203 6.509005 8.043834 7.090434 5.220620 25 H 8.419614 7.520572 9.090474 8.108458 6.225929 26 H 7.457617 6.676033 8.068300 6.871347 5.222445 27 H 6.977052 6.028382 7.548837 7.158511 5.220917 28 H 6.057667 5.487076 7.086446 5.128650 3.407415 29 H 4.413358 4.245240 5.495710 3.197897 2.152837 30 H 2.156687 2.399798 2.576044 4.771408 4.363651 31 O 4.298449 4.915180 4.471958 6.111380 6.382627 32 H 4.489856 5.129426 4.429111 6.615453 6.914163 33 H 4.369724 5.312535 4.416006 5.419932 6.383873 34 H 4.369623 5.171500 4.932613 4.065646 5.121250 35 O 5.625709 6.300642 6.126596 5.955959 6.625085 36 H 5.774896 6.378496 6.216610 6.565453 7.020543 37 H 4.283523 4.535307 5.023307 5.295535 5.051709 38 O 4.899016 5.185648 5.820512 4.547036 4.559439 39 H 4.816540 5.174870 5.755232 3.850935 4.148486 16 17 18 19 20 16 C 0.000000 17 C 1.395831 0.000000 18 C 2.420326 1.395883 0.000000 19 C 2.789393 2.413976 1.396285 0.000000 20 C 2.414741 2.787963 2.419425 1.395296 0.000000 21 H 3.396172 3.873888 3.405514 2.158291 1.085949 22 H 3.876295 3.400763 2.157129 1.086914 2.152502 23 O 3.794706 2.510541 1.500000 2.510941 3.794037 24 C 5.018400 3.871749 2.598076 2.953168 4.348015 25 H 5.889926 4.637471 3.499006 4.024816 5.419735 26 H 5.190684 4.181559 2.870214 2.908580 4.232023 27 H 5.191789 4.182350 2.870214 2.908580 4.231916 28 H 2.151983 1.086796 2.156879 3.400850 3.874746 29 H 1.085763 2.156422 3.404550 3.875149 3.397958 30 H 4.905831 5.908756 6.393984 5.993455 5.006411 31 O 6.762673 7.928474 8.672249 8.385380 7.292435 32 H 7.425595 8.575308 9.210724 8.810257 7.695061 33 H 6.973041 8.300199 9.028873 8.587457 7.312465 34 H 5.385106 6.744744 7.705332 7.526588 6.337237 35 O 6.663887 7.909203 8.965605 8.941263 7.861253 36 H 7.053184 8.238669 9.260260 9.240543 8.201066 37 H 4.916463 5.957282 6.949329 7.049824 6.194925 38 O 4.122394 5.222199 6.437495 6.727604 5.914792 39 H 3.764955 4.954403 6.167611 6.409818 5.542425 21 22 23 24 25 21 H 0.000000 22 H 2.483650 0.000000 23 O 4.667613 2.718710 0.000000 24 C 4.968639 2.558722 1.500000 0.000000 25 H 6.058563 3.639467 2.127933 1.090000 0.000000 26 H 4.724835 2.342825 2.127933 1.090000 1.779963 27 H 4.726421 2.343584 2.127933 1.090000 1.779963 28 H 4.960661 4.301713 2.718520 4.209778 4.765221 29 H 4.290731 4.962050 4.665501 5.984039 6.790356 30 H 5.042471 6.688351 7.681140 8.484344 9.419581 31 O 7.319640 9.169181 10.003597 10.949884 11.871507 32 H 7.603190 9.516081 10.538928 11.391613 12.331114 33 H 7.183800 9.364455 10.476581 11.396061 12.390672 34 H 6.497397 8.461486 9.140168 10.247473 11.191216 35 O 8.101639 9.898241 10.311784 11.491221 12.370850 36 H 8.435560 10.171565 10.568097 11.724243 12.586664 37 H 6.608767 7.990757 8.179738 9.340519 10.161511 38 O 6.491756 7.776851 7.676646 8.985262 9.779098 39 H 6.104769 7.467942 7.458421 8.757836 9.580511 26 27 28 29 30 26 H 0.000000 27 H 1.779963 0.000000 28 H 4.645472 4.646081 0.000000 29 H 6.193482 6.193629 2.479241 0.000000 30 H 8.792808 8.033978 6.550821 4.860103 0.000000 31 O 11.238561 10.586292 8.412014 6.350252 2.648045 32 H 11.662823 10.955206 9.123848 7.109304 2.924088 33 H 11.493823 11.125986 8.889720 6.558494 3.684623 34 H 10.330178 10.191938 7.190403 4.735405 4.033224 35 O 11.724603 11.380945 8.183222 5.894959 4.490864 36 H 12.026595 11.542893 8.498781 6.327987 4.315089 37 H 9.737381 9.145525 6.205352 4.290717 2.775647 38 O 9.282153 9.025478 5.330166 3.191224 4.188161 39 H 8.950827 8.871694 5.127343 2.810526 4.532569 31 32 33 34 35 31 O 0.000000 32 H 0.970142 0.000000 33 H 2.077948 2.265334 0.000000 34 H 3.300106 4.036331 2.431865 0.000000 35 O 2.736608 3.567440 2.708825 2.019147 0.000000 36 H 2.258046 3.067890 2.866965 2.805134 0.972350 37 H 2.652152 3.560801 3.833061 3.052599 2.690500 38 O 4.239152 5.182262 4.611996 2.689903 2.966293 39 H 4.731884 5.634228 4.713938 2.493061 3.341559 36 37 38 39 36 H 0.000000 37 H 2.534018 0.000000 38 O 3.387199 2.015213 0.000000 39 H 3.956276 2.805853 0.972178 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.365134 1.294448 0.386306 2 6 0 3.601956 0.727722 -0.337566 3 6 0 3.903090 -0.695855 0.157575 4 8 0 2.801818 -1.565213 0.043846 5 6 0 1.619737 -1.131721 0.724274 6 6 0 1.209007 0.288088 0.319747 7 1 0 0.394884 0.624664 0.976989 8 8 0 0.763821 0.304848 -1.046568 9 6 0 -0.271259 -0.620963 -1.338655 10 8 0 0.093856 -1.943375 -1.002481 11 6 0 0.500110 -2.100372 0.355698 12 1 0 -0.348048 -1.945025 1.038560 13 1 0 0.845677 -3.132806 0.446333 14 1 0 -0.332876 -0.623731 -2.431307 15 6 0 -1.619163 -0.203368 -0.747314 16 6 0 -1.898200 1.140893 -0.472733 17 6 0 -3.158628 1.519259 -0.007433 18 6 0 -4.154870 0.559919 0.181398 19 6 0 -3.884654 -0.781167 -0.098039 20 6 0 -2.624442 -1.160332 -0.561665 21 1 0 -2.411811 -2.201727 -0.784307 22 1 0 -4.655903 -1.533723 0.044148 23 8 0 -5.509417 0.967972 0.680092 24 6 0 -6.577839 -0.065757 0.879790 25 1 0 -7.485597 0.415548 1.243686 26 1 0 -6.784826 -0.562189 -0.068266 27 1 0 -6.239479 -0.801806 1.609067 28 1 0 -3.360798 2.565130 0.207992 29 1 0 -1.122670 1.887276 -0.615374 30 1 0 1.783979 -1.159732 1.811094 31 8 0 4.343387 -0.554349 1.502739 32 1 0 4.697300 -1.409769 1.792871 33 1 0 4.687278 -1.151388 -0.457657 34 1 0 3.383871 0.668222 -1.408507 35 8 0 4.748052 1.544989 -0.205491 36 1 0 5.048060 1.440470 0.713495 37 1 0 2.620143 1.460658 1.438795 38 8 0 1.959183 2.551953 -0.121106 39 1 0 1.615339 2.380569 -1.014152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7780506 0.1475219 0.1346247 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1809.5617749912 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 4.13D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1070.81453059 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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-0.31822 -0.31724 Alpha occ. eigenvalues -- -0.31227 -0.30582 -0.29478 -0.28191 -0.27768 Alpha occ. eigenvalues -- -0.26336 -0.25799 -0.24464 -0.22707 Alpha virt. eigenvalues -- -0.00992 -0.00382 0.05594 0.06405 0.08509 Alpha virt. eigenvalues -- 0.09223 0.09888 0.10688 0.11309 0.11576 Alpha virt. eigenvalues -- 0.13020 0.13298 0.13827 0.13897 0.14449 Alpha virt. eigenvalues -- 0.15145 0.15559 0.15961 0.16381 0.17095 Alpha virt. eigenvalues -- 0.17530 0.18094 0.18507 0.18851 0.19949 Alpha virt. eigenvalues -- 0.20659 0.20858 0.21582 0.23221 0.23542 Alpha virt. eigenvalues -- 0.25059 0.25369 0.26804 0.27455 0.29109 Alpha virt. eigenvalues -- 0.29621 0.30585 0.32367 0.32579 0.33700 Alpha virt. eigenvalues -- 0.35226 0.35936 0.46492 0.49217 0.50407 Alpha virt. eigenvalues -- 0.51593 0.51957 0.53024 0.53289 0.54002 Alpha virt. eigenvalues -- 0.54218 0.54605 0.55003 0.55090 0.56263 Alpha virt. eigenvalues -- 0.57308 0.57905 0.58651 0.58831 0.59682 Alpha virt. eigenvalues -- 0.60633 0.61068 0.61828 0.63315 0.64046 Alpha virt. eigenvalues -- 0.65155 0.65536 0.66538 0.67020 0.69164 Alpha virt. eigenvalues -- 0.69480 0.70371 0.72777 0.74058 0.75308 Alpha virt. eigenvalues -- 0.76072 0.77440 0.77836 0.78723 0.80793 Alpha virt. eigenvalues -- 0.81587 0.82322 0.82987 0.83263 0.84241 Alpha virt. eigenvalues -- 0.84863 0.85401 0.85959 0.86141 0.86881 Alpha virt. eigenvalues -- 0.87590 0.87656 0.88449 0.89226 0.89690 Alpha virt. eigenvalues -- 0.92011 0.92740 0.93508 0.93960 0.95108 Alpha virt. eigenvalues -- 0.95734 0.96873 0.98126 0.99499 1.00894 Alpha virt. eigenvalues -- 1.01671 1.02946 1.03661 1.04322 1.05681 Alpha virt. eigenvalues -- 1.06865 1.08214 1.09417 1.10111 1.12212 Alpha virt. eigenvalues -- 1.12939 1.15318 1.15800 1.17641 1.18437 Alpha virt. eigenvalues -- 1.19777 1.20459 1.21149 1.22266 1.25165 Alpha virt. eigenvalues -- 1.25965 1.27284 1.27985 1.30985 1.32086 Alpha virt. eigenvalues -- 1.33657 1.34535 1.36187 1.37205 1.38878 Alpha virt. eigenvalues -- 1.40062 1.42810 1.43752 1.44407 1.44868 Alpha virt. eigenvalues -- 1.46489 1.47174 1.48101 1.50442 1.51868 Alpha virt. eigenvalues -- 1.53551 1.55073 1.57083 1.58721 1.62449 Alpha virt. eigenvalues -- 1.63788 1.65333 1.67008 1.67983 1.68877 Alpha virt. eigenvalues -- 1.70619 1.71322 1.72209 1.74723 1.75244 Alpha virt. eigenvalues -- 1.75976 1.77722 1.79509 1.79968 1.81358 Alpha virt. eigenvalues -- 1.83123 1.83662 1.85571 1.86289 1.86674 Alpha virt. eigenvalues -- 1.87961 1.89502 1.90870 1.92815 1.93027 Alpha virt. eigenvalues -- 1.94211 1.95599 1.96089 1.97095 1.97562 Alpha virt. eigenvalues -- 1.97991 1.98924 1.99870 2.00616 2.03631 Alpha virt. eigenvalues -- 2.03782 2.04472 2.09004 2.10376 2.10742 Alpha virt. eigenvalues -- 2.11692 2.13131 2.13602 2.14924 2.15572 Alpha virt. eigenvalues -- 2.16499 2.17990 2.18729 2.20511 2.21557 Alpha virt. eigenvalues -- 2.22896 2.23388 2.25118 2.25922 2.26382 Alpha virt. eigenvalues -- 2.28806 2.30469 2.31168 2.32064 2.33398 Alpha virt. eigenvalues -- 2.35238 2.38022 2.39106 2.43489 2.43894 Alpha virt. eigenvalues -- 2.45573 2.46865 2.48519 2.49501 2.52796 Alpha virt. eigenvalues -- 2.53209 2.54193 2.55275 2.58579 2.59408 Alpha virt. eigenvalues -- 2.61847 2.64324 2.65057 2.67064 2.67401 Alpha virt. eigenvalues -- 2.70025 2.72155 2.73981 2.74270 2.77287 Alpha virt. eigenvalues -- 2.78156 2.83408 2.86011 2.87694 2.90767 Alpha virt. eigenvalues -- 2.91806 2.93739 2.94123 2.95756 2.96369 Alpha virt. eigenvalues -- 2.99729 3.02736 3.03892 3.07673 3.12885 Alpha virt. eigenvalues -- 3.41147 3.78115 3.82416 3.87921 4.02432 Alpha virt. eigenvalues -- 4.04698 4.06183 4.09851 4.10476 4.11926 Alpha virt. eigenvalues -- 4.20891 4.28793 4.33210 4.34342 4.35783 Alpha virt. eigenvalues -- 4.39789 4.47678 4.55730 4.61480 4.67158 Alpha virt. eigenvalues -- 4.73098 4.78432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.930006 0.288619 -0.028638 -0.008750 -0.026891 0.300974 2 C 0.288619 5.006510 0.274211 -0.028728 -0.022555 -0.031756 3 C -0.028638 0.274211 4.804295 0.216436 -0.028617 0.012966 4 O -0.008750 -0.028728 0.216436 8.321134 0.199701 -0.046386 5 C -0.026891 -0.022555 -0.028617 0.199701 4.999647 0.264927 6 C 0.300974 -0.031756 0.012966 -0.046386 0.264927 5.131552 7 H -0.032963 0.006419 -0.000426 0.003318 -0.046972 0.336390 8 O -0.042497 -0.002682 -0.001897 0.001500 -0.031859 0.182179 9 C 0.003917 -0.000022 -0.000089 0.000713 -0.015364 -0.025494 10 O -0.000048 -0.000027 -0.000174 0.001833 -0.037036 -0.013522 11 C 0.003034 -0.000252 0.004231 -0.041456 0.335673 -0.020328 12 H -0.000071 0.000006 -0.000141 0.003400 -0.049613 -0.004030 13 H -0.000077 0.000026 0.000060 0.000677 -0.031308 0.004417 14 H -0.000192 -0.000020 0.000007 -0.000026 -0.000233 0.005967 15 C -0.000084 0.000073 -0.000016 0.000164 -0.003776 -0.011016 16 C 0.000072 -0.000034 0.000001 -0.000003 0.000315 -0.003551 17 C -0.000003 -0.000000 0.000000 -0.000000 0.000014 -0.000180 18 C -0.000000 0.000000 -0.000000 0.000000 0.000001 0.000001 19 C 0.000000 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-0.029731 0.001453 0.000178 0.003150 36 H -0.004083 -0.035029 -0.013319 0.000328 0.000091 -0.000156 37 H 0.368486 -0.044285 -0.008901 0.000030 0.002612 -0.044650 38 O 0.271194 -0.041739 0.002844 -0.000006 0.002865 -0.036910 39 H -0.032290 -0.005195 -0.000129 -0.000001 0.000709 -0.017239 7 8 9 10 11 12 1 C -0.032963 -0.042497 0.003917 -0.000048 0.003034 -0.000071 2 C 0.006419 -0.002682 -0.000022 -0.000027 -0.000252 0.000006 3 C -0.000426 -0.001897 -0.000089 -0.000174 0.004231 -0.000141 4 O 0.003318 0.001500 0.000713 0.001833 -0.041456 0.003400 5 C -0.046972 -0.031859 -0.015364 -0.037036 0.335673 -0.049613 6 C 0.336390 0.182179 -0.025494 -0.013522 -0.020328 -0.004030 7 H 0.629761 -0.043573 -0.007794 -0.000837 -0.003447 0.002923 8 O -0.043573 8.332402 0.234853 -0.040841 -0.013887 -0.000748 9 C -0.007794 0.234853 4.724715 0.253402 -0.033244 -0.007495 10 O -0.000837 -0.040841 0.253402 8.217638 0.248636 -0.040374 11 C -0.003447 -0.013887 -0.033244 0.248636 4.918285 0.344175 12 H 0.002923 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0.000515 0.000004 -0.000000 -0.000000 15 C -0.017831 0.503821 -0.043479 0.003966 -0.000018 -0.000009 16 C -0.047874 -0.045141 0.005986 0.000572 0.002550 -0.000076 17 C -0.054110 -0.045690 0.000306 0.005200 -0.040809 0.002025 18 C 0.463765 -0.000454 0.003362 -0.046820 0.242322 -0.025658 19 C 5.113705 0.448656 -0.039096 0.355197 -0.046919 -0.005069 20 C 0.448656 5.038105 0.354746 -0.043039 0.003971 0.000349 21 H -0.039096 0.354746 0.571513 -0.005156 -0.000033 -0.000004 22 H 0.355197 -0.043039 -0.005156 0.595800 -0.009748 0.005187 23 O -0.046919 0.003971 -0.000033 -0.009748 8.271188 0.229173 24 C -0.005069 0.000349 -0.000004 0.005187 0.229173 4.892937 25 H 0.000200 0.000003 -0.000000 -0.000165 -0.024567 0.382947 26 H 0.002491 -0.000142 0.000002 0.002780 -0.031906 0.362749 27 H 0.002539 -0.000189 0.000001 0.002873 -0.032061 0.362282 28 H 0.007191 0.000091 0.000015 -0.000144 -0.000479 -0.000135 29 H 0.000102 0.006400 -0.000164 0.000014 -0.000030 0.000001 30 H -0.000001 -0.000025 -0.000003 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-0.000000 -0.000024 0.000557 0.002672 8 O 0.000000 -0.000000 0.000000 0.000003 0.009471 0.003271 9 C -0.000000 -0.000000 0.000000 -0.000106 -0.010887 0.000561 10 O 0.000000 -0.000000 0.000000 0.000000 0.000127 0.002743 11 C 0.000000 -0.000000 0.000000 0.000000 -0.000019 -0.042488 12 H -0.000000 0.000000 -0.000000 -0.000001 -0.000003 0.003287 13 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.001678 14 H 0.000000 0.000000 -0.000000 0.000003 0.000422 0.000011 15 C -0.000000 -0.000003 0.000003 0.004311 -0.045864 0.000140 16 C 0.000002 -0.000002 -0.000005 -0.042965 0.346116 -0.000027 17 C -0.000034 0.000029 0.000032 0.349039 -0.040636 -0.000001 18 C 0.002189 -0.004093 -0.004085 -0.037357 0.004174 0.000000 19 C 0.000200 0.002491 0.002539 0.007191 0.000102 -0.000001 20 C 0.000003 -0.000142 -0.000189 0.000091 0.006400 -0.000025 21 H -0.000000 0.000002 0.000001 0.000015 -0.000164 -0.000003 22 H -0.000165 0.002780 0.002873 -0.000144 0.000014 -0.000000 23 O -0.024567 -0.031906 -0.032061 -0.000479 -0.000030 -0.000000 24 C 0.382947 0.362749 0.362282 -0.000135 0.000001 -0.000000 25 H 0.529755 -0.033176 -0.033255 -0.000014 -0.000000 -0.000000 26 H -0.033176 0.590033 -0.046520 0.000019 -0.000000 -0.000000 27 H -0.033255 -0.046520 0.592076 0.000019 -0.000000 0.000000 28 H -0.000014 0.000019 0.000019 0.577284 -0.006025 -0.000000 29 H -0.000000 -0.000000 -0.000000 -0.006025 0.577773 -0.000004 30 H -0.000000 -0.000000 0.000000 -0.000000 -0.000004 0.637412 31 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.013485 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000804 33 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000108 34 H -0.000000 0.000000 -0.000000 0.000000 -0.000009 0.000119 35 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000029 36 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000026 37 H -0.000000 0.000000 -0.000000 0.000000 -0.000035 0.002345 38 O 0.000000 -0.000000 0.000000 -0.000002 0.005487 -0.000012 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000584 -0.000014 31 32 33 34 35 36 1 C -0.003762 -0.000127 0.006103 -0.044916 -0.041687 -0.004083 2 C -0.055892 0.008017 -0.046401 0.372465 0.251305 -0.035029 3 C 0.196918 -0.015167 0.379432 -0.043301 -0.029731 -0.013319 4 O -0.058741 0.004021 -0.049044 0.002591 0.001453 0.000328 5 C 0.001674 -0.000337 0.007249 0.001352 0.000178 0.000091 6 C -0.004396 0.000324 -0.001005 -0.009293 0.003150 -0.000156 7 H -0.000044 -0.000005 0.000020 -0.000003 -0.000039 -0.000005 8 O 0.000016 0.000000 -0.000041 0.009123 0.000037 0.000000 9 C 0.000001 -0.000000 -0.000001 0.000124 0.000001 0.000000 10 O -0.000001 0.000000 0.000004 0.000026 -0.000000 0.000000 11 C 0.000107 -0.000053 -0.000190 -0.000008 -0.000000 0.000000 12 H 0.000005 0.000001 0.000004 0.000001 -0.000000 -0.000000 13 H -0.000008 0.000022 -0.000018 0.000001 -0.000000 -0.000000 14 H -0.000000 0.000000 -0.000001 -0.000028 -0.000000 0.000000 15 C 0.000000 -0.000000 0.000000 0.000017 0.000000 -0.000000 16 C 0.000000 0.000000 -0.000000 0.000003 0.000000 0.000000 17 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 23 O 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 29 H 0.000000 -0.000000 0.000000 -0.000009 -0.000000 -0.000000 30 H 0.013485 -0.000804 0.000108 0.000119 0.000029 -0.000026 31 O 8.326864 0.229651 -0.040781 0.003419 -0.004573 0.022338 32 H 0.229651 0.377407 -0.006707 -0.000230 -0.000043 -0.000867 33 H -0.040781 -0.006707 0.608584 -0.005664 0.004024 -0.000178 34 H 0.003419 -0.000230 -0.005664 0.583467 -0.039179 0.007448 35 O -0.004573 -0.000043 0.004024 -0.039179 8.243891 0.235270 36 H 0.022338 -0.000867 -0.000178 0.007448 0.235270 0.383777 37 H 0.008445 -0.000169 -0.000057 0.005871 -0.001107 0.004494 38 O 0.000017 0.000001 -0.000053 -0.001976 0.001694 -0.000084 39 H 0.000000 0.000000 -0.000007 0.005121 -0.000017 0.000044 37 38 39 1 C 0.368486 0.271194 -0.032290 2 C -0.044285 -0.041739 -0.005195 3 C -0.008901 0.002844 -0.000129 4 O 0.000030 -0.000006 -0.000001 5 C 0.002612 0.002865 0.000709 6 C -0.044650 -0.036910 -0.017239 7 H -0.005079 0.001226 -0.000714 8 O 0.003192 -0.006054 0.021519 9 C -0.000071 0.000174 0.000023 10 O 0.000002 -0.000002 0.000029 11 C -0.000041 -0.000056 0.000001 12 H -0.000002 0.000000 0.000000 13 H 0.000004 0.000000 0.000000 14 H 0.000004 0.000006 -0.000002 15 C -0.000005 -0.000026 -0.000217 16 C 0.000018 -0.001587 0.000227 17 C 0.000000 -0.000000 0.000021 18 C -0.000000 0.000000 -0.000000 19 C 0.000000 -0.000000 0.000000 20 C -0.000000 0.000000 -0.000004 21 H -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000000 0.000000 23 O 0.000000 0.000000 -0.000000 24 C -0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 26 H 0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 28 H 0.000000 -0.000002 -0.000000 29 H -0.000035 0.005487 0.000584 30 H 0.002345 -0.000012 -0.000014 31 O 0.008445 0.000017 0.000000 32 H -0.000169 0.000001 0.000000 33 H -0.000057 -0.000053 -0.000007 34 H 0.005871 -0.001976 0.005121 35 O -0.001107 0.001694 -0.000017 36 H 0.004494 -0.000084 0.000044 37 H 0.594065 -0.039374 0.007696 38 O -0.039374 8.233933 0.234620 39 H 0.007696 0.234620 0.380810 Mulliken charges: 1 1 C 0.098528 2 C 0.106808 3 C 0.289107 4 O -0.485191 5 C 0.124391 6 C 0.082464 7 H 0.142316 8 O -0.523693 9 C 0.306308 10 O -0.472405 11 C -0.065969 12 H 0.139961 13 H 0.164660 14 H 0.164492 15 C 0.056617 16 C -0.172720 17 C -0.174548 18 C 0.372920 19 C -0.188008 20 C -0.174590 21 H 0.149320 22 H 0.133612 23 O -0.562634 24 C -0.206698 25 H 0.176115 26 H 0.157740 27 H 0.156290 28 H 0.149275 29 H 0.152270 30 H 0.134814 31 O -0.634744 32 H 0.405065 33 H 0.144618 34 H 0.153458 35 O -0.624655 36 H 0.399955 37 H 0.146514 38 O -0.626183 39 H 0.404423 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.245042 2 C 0.260266 3 C 0.433725 4 O -0.485191 5 C 0.259205 6 C 0.224780 8 O -0.523693 9 C 0.470800 10 O -0.472405 11 C 0.238652 15 C 0.056617 16 C -0.020451 17 C -0.025274 18 C 0.372920 19 C -0.054396 20 C -0.025270 23 O -0.562634 24 C 0.283447 31 O -0.229679 35 O -0.224700 38 O -0.221759 Electronic spatial extent (au): = 7871.6356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7018 Y= -3.8339 Z= 2.1270 Tot= 4.7031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.3535 YY= -126.6198 ZZ= -118.0642 XY= -3.6663 XZ= 5.9538 YZ= -6.1299 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9923 YY= -9.2740 ZZ= -0.7184 XY= -3.6663 XZ= 5.9538 YZ= -6.1299 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -57.1088 YYY= -20.1852 ZZZ= -0.6916 XYY= -1.0067 XXY= -106.2903 XXZ= 61.4554 XZZ= 29.0871 YZZ= 1.0240 YYZ= 10.8051 XYZ= -1.6174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6900.6792 YYYY= -1323.1626 ZZZZ= -493.2824 XXXY= -1.2713 XXXZ= 50.4235 YYYX= -80.0731 YYYZ= -39.0357 ZZZX= 10.3460 ZZZY= -14.7261 XXYY= -1608.2190 XXZZ= -1384.8897 YYZZ= -285.0364 XXYZ= -26.6751 YYXZ= 51.1673 ZZXY= -0.0431 N-N= 1.809561774991D+03 E-N=-6.121694225902D+03 KE= 1.061070953932D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009479 -0.000022337 0.000024812 2 6 -0.000034136 -0.000011390 -0.000004459 3 6 -0.000000901 -0.000023969 0.000000118 4 8 0.000023333 0.000010523 -0.000007136 5 6 -0.000015867 0.000008036 -0.000054373 6 6 -0.000038752 0.000028562 -0.000034880 7 1 0.000030976 -0.000032834 0.000011671 8 8 -0.000071571 -0.000144132 -0.000031014 9 6 -0.000354191 0.000767845 -0.000768897 10 8 0.000253041 -0.000004275 0.000094396 11 6 0.000009116 0.000052540 -0.000004449 12 1 -0.000022822 -0.000046010 0.000015166 13 1 0.000006421 -0.000008598 0.000034395 14 1 0.000012644 -0.000156357 0.000418767 15 6 0.001314021 -0.000416428 0.003409039 16 6 0.004575356 0.003865363 -0.002627303 17 6 -0.006115594 -0.002414909 -0.010788234 18 6 0.019181793 0.023801522 -0.054024909 19 6 0.002984933 0.002221731 -0.000707246 20 6 -0.003331053 -0.002125749 -0.001079046 21 1 0.000131853 0.000209464 -0.000697073 22 1 -0.000995250 -0.000987465 0.001521701 23 8 0.006033404 -0.002187884 0.034913422 24 6 -0.020617528 -0.020532961 0.032164901 25 1 -0.008371877 -0.006134201 0.000828740 26 1 0.000304040 0.003984655 0.000463294 27 1 0.003912803 -0.001015726 -0.000444186 28 1 0.001284212 0.001133179 -0.001234811 29 1 -0.000107277 0.000138401 -0.001417122 30 1 -0.000002478 0.000001375 -0.000000280 31 8 0.000003234 0.000017510 0.000009631 32 1 -0.000004096 -0.000003886 -0.000001433 33 1 0.000000920 0.000001755 0.000005063 34 1 0.000010905 0.000005934 -0.000000156 35 8 0.000013910 0.000005252 -0.000002838 36 1 -0.000005508 -0.000002916 -0.000002750 37 1 -0.000015084 -0.000001852 -0.000006422 38 8 0.000030450 0.000037282 -0.000021012 39 1 -0.000022858 -0.000017053 0.000044914 ------------------------------------------------------------------- Cartesian Forces: Max 0.054024909 RMS 0.007950528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071998411 RMS 0.006397740 Search for a local minimum. Step number 1 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00369 0.00369 0.00509 0.00664 Eigenvalues --- 0.01103 0.01395 0.01402 0.01487 0.01492 Eigenvalues --- 0.01509 0.01821 0.02072 0.02094 0.02114 Eigenvalues --- 0.02120 0.02133 0.02142 0.02144 0.02145 Eigenvalues --- 0.03037 0.03141 0.03828 0.04362 0.04670 Eigenvalues --- 0.04806 0.04896 0.05280 0.05307 0.05727 Eigenvalues --- 0.06165 0.06615 0.06762 0.06906 0.07057 Eigenvalues --- 0.07242 0.07702 0.08340 0.08838 0.09155 Eigenvalues --- 0.09988 0.09988 0.10164 0.11184 0.11495 Eigenvalues --- 0.11777 0.12715 0.15275 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16904 0.17321 Eigenvalues --- 0.18688 0.19081 0.19731 0.21085 0.22000 Eigenvalues --- 0.22966 0.23981 0.24923 0.25000 0.25000 Eigenvalues --- 0.25987 0.27746 0.28330 0.28501 0.29101 Eigenvalues --- 0.29423 0.32377 0.32377 0.33692 0.33736 Eigenvalues --- 0.33780 0.34141 0.34171 0.34293 0.34310 Eigenvalues --- 0.34526 0.34813 0.34813 0.34813 0.35172 Eigenvalues --- 0.35185 0.35285 0.35307 0.37838 0.39361 Eigenvalues --- 0.40692 0.40973 0.41873 0.41992 0.42071 Eigenvalues --- 0.42094 0.42692 0.43148 0.43404 0.45732 Eigenvalues --- 0.45954 0.46290 0.46370 0.52900 0.52934 Eigenvalues --- 0.53348 RFO step: Lambda=-2.79804796D-02 EMin= 3.68972100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05901951 RMS(Int)= 0.00095976 Iteration 2 RMS(Cart)= 0.00146747 RMS(Int)= 0.00010677 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00010674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91220 -0.00001 0.00000 -0.00002 -0.00002 2.91218 R2 2.89925 0.00001 0.00000 0.00006 0.00006 2.89931 R3 2.07042 -0.00000 0.00000 -0.00000 -0.00000 2.07042 R4 2.67487 -0.00001 0.00000 -0.00003 -0.00003 2.67484 R5 2.90454 0.00001 0.00000 0.00001 0.00001 2.90455 R6 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R7 2.67175 -0.00001 0.00000 -0.00002 -0.00002 2.67173 R8 2.66010 0.00002 0.00000 0.00003 0.00003 2.66013 R9 2.68803 -0.00002 0.00000 -0.00003 -0.00003 2.68800 R10 2.07093 0.00001 0.00000 0.00001 0.00001 2.07094 R11 2.70450 0.00000 0.00000 0.00000 0.00000 2.70450 R12 2.89578 0.00002 0.00000 -0.00001 -0.00001 2.89577 R13 2.88312 0.00002 0.00000 -0.00002 -0.00002 2.88310 R14 2.07778 -0.00000 0.00000 -0.00001 -0.00001 2.07778 R15 2.07702 -0.00000 0.00000 -0.00001 -0.00001 2.07701 R16 2.71575 -0.00002 0.00000 -0.00005 -0.00005 2.71569 R17 2.68170 0.00012 0.00000 0.00034 0.00034 2.68204 R18 2.66920 0.00023 0.00000 0.00057 0.00057 2.66977 R19 2.06810 0.00005 0.00000 0.00015 0.00015 2.06825 R20 2.89129 -0.00033 0.00000 -0.00104 -0.00104 2.89025 R21 2.69532 0.00001 0.00000 0.00002 0.00002 2.69534 R22 2.07853 -0.00002 0.00000 -0.00005 -0.00005 2.07848 R23 2.06452 0.00002 0.00000 0.00006 0.00006 2.06459 R24 2.64582 0.00136 0.00000 0.00278 0.00276 2.64857 R25 2.64618 -0.00075 0.00000 -0.00133 -0.00135 2.64483 R26 2.63774 -0.00238 0.00000 -0.00508 -0.00508 2.63266 R27 2.05179 -0.00055 0.00000 -0.00143 -0.00143 2.05036 R28 2.63784 -0.00637 0.00000 -0.01317 -0.01316 2.62468 R29 2.05375 -0.00061 0.00000 -0.00160 -0.00160 2.05215 R30 2.63860 -0.00035 0.00000 -0.00068 -0.00066 2.63794 R31 2.83459 -0.07200 0.00000 -0.20468 -0.20468 2.62990 R32 2.63673 -0.00073 0.00000 -0.00124 -0.00124 2.63549 R33 2.05397 -0.00187 0.00000 -0.00491 -0.00491 2.04906 R34 2.05215 -0.00025 0.00000 -0.00066 -0.00066 2.05149 R35 2.83459 -0.04416 0.00000 -0.12555 -0.12555 2.70904 R36 2.05980 -0.00026 0.00000 -0.00070 -0.00070 2.05910 R37 2.05980 0.00379 0.00000 0.01007 0.01007 2.06987 R38 2.05980 0.00383 0.00000 0.01019 0.01019 2.06999 R39 1.83330 -0.00000 0.00000 -0.00001 -0.00001 1.83330 R40 1.83747 -0.00000 0.00000 -0.00000 -0.00000 1.83747 R41 1.83715 -0.00000 0.00000 -0.00000 -0.00000 1.83715 A1 1.92111 0.00001 0.00000 0.00009 0.00009 1.92120 A2 1.89675 0.00000 0.00000 0.00007 0.00007 1.89683 A3 1.96980 -0.00002 0.00000 -0.00016 -0.00016 1.96964 A4 1.89292 -0.00000 0.00000 -0.00003 -0.00003 1.89288 A5 1.92951 0.00000 0.00000 -0.00001 -0.00001 1.92950 A6 1.85078 0.00001 0.00000 0.00004 0.00004 1.85082 A7 1.92467 -0.00000 0.00000 0.00002 0.00002 1.92469 A8 1.89618 0.00000 0.00000 -0.00001 -0.00001 1.89617 A9 1.97592 0.00000 0.00000 0.00000 0.00000 1.97593 A10 1.87957 -0.00000 0.00000 -0.00010 -0.00010 1.87946 A11 1.92461 0.00000 0.00000 0.00003 0.00003 1.92464 A12 1.85912 0.00000 0.00000 0.00005 0.00005 1.85917 A13 1.97437 0.00001 0.00000 -0.00004 -0.00004 1.97433 A14 1.84746 0.00000 0.00000 0.00004 0.00004 1.84750 A15 1.92233 0.00000 0.00000 -0.00001 -0.00001 1.92232 A16 1.96060 -0.00000 0.00000 0.00002 0.00002 1.96061 A17 1.83149 -0.00000 0.00000 -0.00000 -0.00000 1.83148 A18 1.92917 -0.00000 0.00000 -0.00001 -0.00001 1.92916 A19 2.00502 0.00000 0.00000 0.00002 0.00002 2.00504 A20 1.95683 -0.00000 0.00000 0.00007 0.00007 1.95690 A21 1.87441 -0.00003 0.00000 -0.00014 -0.00014 1.87427 A22 1.91649 0.00001 0.00000 -0.00007 -0.00007 1.91643 A23 1.90475 0.00005 0.00000 0.00015 0.00015 1.90490 A24 1.90136 -0.00002 0.00000 -0.00003 -0.00003 1.90133 A25 1.90947 -0.00001 0.00000 0.00001 0.00001 1.90948 A26 1.97613 -0.00000 0.00000 -0.00003 -0.00003 1.97610 A27 1.90854 0.00001 0.00000 0.00002 0.00002 1.90856 A28 1.84111 -0.00001 0.00000 -0.00001 -0.00001 1.84110 A29 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0.00016 -0.88335 D49 1.25891 0.00000 0.00000 0.00011 0.00011 1.25902 D50 -0.86855 0.00000 0.00000 0.00018 0.00018 -0.86837 D51 -2.96737 -0.00000 0.00000 0.00007 0.00007 -2.96730 D52 -1.23229 -0.00000 0.00000 -0.00017 -0.00017 -1.23246 D53 2.90690 -0.00001 0.00000 -0.00021 -0.00021 2.90669 D54 0.81743 -0.00000 0.00000 -0.00014 -0.00014 0.81729 D55 0.89280 0.00001 0.00000 -0.00008 -0.00008 0.89272 D56 -1.25120 0.00000 0.00000 -0.00012 -0.00012 -1.25132 D57 2.94251 0.00001 0.00000 -0.00005 -0.00005 2.94246 D58 2.97163 0.00001 0.00000 -0.00002 -0.00002 2.97162 D59 0.82764 0.00000 0.00000 -0.00006 -0.00006 0.82758 D60 -1.26184 0.00001 0.00000 0.00001 0.00001 -1.26183 D61 3.08796 -0.00002 0.00000 -0.00011 -0.00011 3.08785 D62 0.94945 -0.00002 0.00000 -0.00007 -0.00007 0.94938 D63 -1.14228 -0.00001 0.00000 -0.00002 -0.00002 -1.14230 D64 -0.97797 -0.00001 0.00000 0.00009 0.00009 -0.97788 D65 -2.93971 0.00018 0.00000 0.00139 0.00139 -2.93832 D66 1.26770 -0.00019 0.00000 -0.00165 -0.00165 1.26605 D67 0.96630 -0.00002 0.00000 -0.00019 -0.00019 0.96612 D68 2.92702 -0.00022 0.00000 -0.00171 -0.00171 2.92531 D69 -1.27575 0.00021 0.00000 0.00178 0.00178 -1.27398 D70 0.43264 0.00011 0.00000 0.00105 0.00105 0.43369 D71 -2.78641 -0.00002 0.00000 -0.00073 -0.00074 -2.78715 D72 2.66813 -0.00003 0.00000 -0.00051 -0.00051 2.66761 D73 -0.55092 -0.00016 0.00000 -0.00230 -0.00230 -0.55322 D74 -1.58813 0.00007 0.00000 0.00063 0.00063 -1.58750 D75 1.47601 -0.00006 0.00000 -0.00116 -0.00116 1.47485 D76 -0.94791 0.00004 0.00000 0.00011 0.00011 -0.94781 D77 1.17792 -0.00000 0.00000 -0.00014 -0.00014 1.17778 D78 -3.04443 0.00004 0.00000 0.00016 0.00016 -3.04427 D79 3.07553 -0.00002 0.00000 -0.00102 -0.00102 3.07451 D80 -0.07640 -0.00005 0.00000 -0.00149 -0.00149 -0.07789 D81 0.01089 0.00000 0.00000 0.00040 0.00040 0.01129 D82 -3.14105 -0.00003 0.00000 -0.00007 -0.00007 -3.14111 D83 -3.07504 0.00004 0.00000 0.00128 0.00128 -3.07376 D84 0.06509 0.00003 0.00000 0.00113 0.00113 0.06622 D85 -0.00955 0.00003 0.00000 -0.00011 -0.00011 -0.00966 D86 3.13058 0.00001 0.00000 -0.00027 -0.00026 3.13032 D87 -0.00598 -0.00002 0.00000 -0.00056 -0.00056 -0.00654 D88 3.13491 -0.00002 0.00000 -0.00048 -0.00046 3.13445 D89 -3.13716 -0.00001 0.00000 -0.00017 -0.00017 -3.13733 D90 0.00373 -0.00001 0.00000 -0.00009 -0.00008 0.00365 D91 -0.00040 0.00002 0.00000 0.00043 0.00043 0.00003 D92 -3.14046 -0.00004 0.00000 -0.00056 -0.00053 -3.14099 D93 -3.14129 0.00002 0.00000 0.00034 0.00033 -3.14096 D94 0.00183 -0.00004 0.00000 -0.00065 -0.00063 0.00121 D95 0.00174 -0.00001 0.00000 -0.00021 -0.00022 0.00153 D96 -3.13900 -0.00001 0.00000 -0.00020 -0.00021 -3.13921 D97 -3.14138 0.00002 0.00000 0.00067 0.00070 -3.14068 D98 0.00106 0.00002 0.00000 0.00068 0.00070 0.00177 D99 3.14005 -0.00002 0.00000 -0.00093 -0.00093 3.13912 D100 0.00000 -0.00007 0.00000 -0.00190 -0.00189 -0.00189 D101 0.00329 0.00000 0.00000 0.00010 0.00010 0.00339 D102 -3.13682 0.00001 0.00000 0.00024 0.00024 -3.13658 D103 -3.13915 -0.00000 0.00000 0.00009 0.00010 -3.13905 D104 0.00392 0.00001 0.00000 0.00024 0.00024 0.00416 D105 -3.14159 -0.00000 0.00000 -0.00008 -0.00008 3.14151 D106 -1.04720 -0.00351 0.00000 -0.02756 -0.02815 -1.07534 D107 1.04720 0.00351 0.00000 0.02735 0.02794 1.07514 Item Value Threshold Converged? Maximum Force 0.071998 0.000450 NO RMS Force 0.006398 0.000300 NO Maximum Displacement 0.320987 0.001800 NO RMS Displacement 0.059423 0.001200 NO Predicted change in Energy=-1.526441D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005454 0.015028 -0.029584 2 6 0 -0.003554 0.012628 1.511447 3 6 0 1.435079 0.010895 2.052523 4 8 0 2.216677 1.067343 1.547956 5 6 0 2.311281 1.118060 0.120828 6 6 0 0.933116 1.121126 -0.549119 7 1 0 1.064094 1.006735 -1.634381 8 8 0 0.250712 2.355362 -0.273092 9 6 0 0.981536 3.521488 -0.620055 10 8 0 2.245933 3.557833 0.009173 11 6 0 3.046770 2.404583 -0.241917 12 1 0 3.348075 2.359440 -1.298761 13 1 0 3.938831 2.519963 0.378197 14 1 0 0.422156 4.339619 -0.155709 15 6 0 1.060057 3.737317 -2.132169 16 6 0 0.087704 3.205042 -2.989838 17 6 0 0.115592 3.468093 -4.357636 18 6 0 1.121322 4.277481 -4.869980 19 6 0 2.098071 4.827137 -4.037829 20 6 0 2.060381 4.554830 -2.670549 21 1 0 2.810982 4.979509 -2.011172 22 1 0 2.880156 5.460285 -4.441818 23 8 0 1.084520 4.496345 -6.243855 24 6 0 2.131644 5.337326 -6.745231 25 1 0 1.933536 5.386132 -7.815589 26 1 0 2.077562 6.338272 -6.303725 27 1 0 3.115562 4.892212 -6.561767 28 1 0 -0.635383 3.048878 -5.020647 29 1 0 -0.693429 2.570159 -2.584880 30 1 0 2.884193 0.254037 -0.245457 31 8 0 1.972545 -1.264260 1.723266 32 1 0 2.817119 -1.362272 2.190447 33 1 0 1.429931 0.157058 3.138616 34 1 0 -0.488761 0.929772 1.859927 35 8 0 -0.735595 -1.063973 2.062742 36 1 0 -0.197528 -1.859758 1.912162 37 1 0 0.386960 -0.950479 -0.379773 38 8 0 -1.288806 0.149590 -0.586648 39 1 0 -1.575172 1.055297 -0.379718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541059 0.000000 3 C 2.525671 1.537020 0.000000 4 O 2.912989 2.458288 1.407681 0.000000 5 C 2.560496 2.917921 2.392695 1.431160 0.000000 6 C 1.534251 2.520328 2.872824 2.459298 1.532376 7 H 2.163232 3.467615 3.837002 3.385172 2.156067 8 O 2.365716 2.955948 3.508238 2.973252 2.435577 9 C 3.687364 4.222061 4.435385 3.499811 2.844925 10 O 4.191982 4.459315 4.172952 2.927670 2.443201 11 C 3.873585 4.254434 3.686698 2.383466 1.525670 12 H 4.275534 4.963690 4.517336 3.324662 2.152022 13 H 4.681072 4.807638 3.920149 2.538554 2.163444 14 H 4.346452 4.656554 4.963885 4.102508 3.744825 15 C 4.403236 5.317943 5.615916 4.691467 3.674516 16 C 4.352707 5.519185 6.119101 5.449208 4.356149 17 C 5.537853 6.811796 7.401581 6.712241 5.513650 18 C 6.545464 7.757379 8.137767 7.259111 6.025455 19 C 6.603141 7.641387 7.792826 6.734324 5.576481 20 C 5.639790 6.510032 6.583750 5.475654 4.434651 21 H 6.036866 6.708231 6.564591 5.322183 4.439134 22 H 7.575126 8.569370 8.600032 7.457582 6.324260 23 O 7.737167 9.023987 9.437799 8.587908 7.309374 24 C 8.828786 10.054065 10.308082 9.328288 8.060847 25 H 9.653400 10.937114 11.248167 10.315429 9.019193 26 H 9.145594 10.267509 10.501208 9.457851 8.281312 27 H 8.725200 9.935593 10.042772 9.011395 7.716746 28 H 5.875851 7.230925 7.971567 7.430160 6.232628 29 H 3.680580 4.878195 5.708405 5.273283 4.296246 30 H 2.896699 3.388816 2.727592 2.079273 1.099513 31 O 2.928909 2.362261 1.422427 2.350894 2.891020 32 H 3.838092 3.210543 1.953111 2.583864 3.269746 33 H 3.476607 2.173343 1.095896 1.994438 3.287453 34 H 2.156677 1.094539 2.140698 2.726838 3.301538 35 O 2.468041 1.413818 2.422244 3.677420 4.220871 36 H 2.706733 1.924586 2.486855 3.811686 4.286070 37 H 1.095620 2.157960 2.817597 3.337006 2.869228 38 O 1.415463 2.464272 3.795261 4.205617 3.794612 39 H 1.924353 2.670889 4.008514 4.253727 3.919057 6 7 8 9 10 6 C 0.000000 7 H 1.099106 0.000000 8 O 1.437083 2.081704 0.000000 9 C 2.401898 2.712868 1.419274 0.000000 10 O 2.823600 3.256703 2.346597 1.412780 0.000000 11 C 2.491820 2.797130 2.796665 2.378162 1.426314 12 H 2.815566 2.675635 3.262771 2.722408 2.088434 13 H 3.442525 3.821575 3.748798 3.277980 2.019717 14 H 3.282462 3.702252 1.995106 1.094469 1.991114 15 C 3.060493 2.775587 2.453774 1.529456 2.454357 16 C 3.318816 2.761006 2.851182 2.552439 3.711668 17 C 4.547681 3.791313 4.235555 3.836954 4.859571 18 C 5.354236 4.601103 5.058051 4.318903 5.058535 19 C 5.221374 4.630459 4.867819 3.825252 4.243964 20 C 4.190647 3.828213 3.722951 2.536972 2.865196 21 H 4.533332 4.356205 4.057346 2.721746 2.534213 22 H 6.145923 5.569011 5.825187 4.687170 4.881893 23 O 6.621559 5.781440 6.397583 5.708597 6.428845 24 C 7.589771 6.783397 7.370116 6.491363 6.985817 25 H 8.484851 7.625115 8.301007 7.493924 8.041590 26 H 7.851361 7.159272 7.454495 6.437363 6.900136 27 H 7.425369 6.601863 7.361414 6.460410 6.761219 28 H 5.115758 4.304111 4.879079 4.712005 5.818944 29 H 2.981555 2.537052 2.506373 2.751558 4.042828 30 H 2.156560 2.410067 3.369207 3.799561 3.374505 31 O 3.454592 4.154093 4.477925 5.420021 5.124981 32 H 4.149933 4.828519 5.145509 5.926162 5.412175 33 H 3.843909 4.861819 4.226446 5.064391 4.693031 34 H 2.803900 3.824587 2.669999 3.876736 4.220254 35 O 3.792238 4.603850 4.256850 5.583224 5.870924 36 H 4.027646 4.731431 4.769014 6.063013 6.240365 37 H 2.149073 2.421413 3.310367 4.517715 4.892028 38 O 2.425331 2.714513 2.708110 4.065128 4.946261 39 H 2.514864 2.922715 2.243968 3.560424 4.584187 11 12 13 14 15 11 C 0.000000 12 H 1.099884 0.000000 13 H 1.092532 1.785203 0.000000 14 H 3.261962 3.713312 3.995398 0.000000 15 C 3.048978 2.797882 4.008894 2.162425 0.000000 16 C 4.116780 3.768926 5.161799 3.071060 1.401564 17 C 5.163526 4.586368 6.159888 4.302293 2.432528 18 C 5.351081 4.625031 6.210522 4.766240 2.791261 19 C 4.601929 3.892883 5.311566 4.256433 2.428317 20 C 3.390396 2.891314 4.118751 3.009073 1.399582 21 H 3.133066 2.767808 3.609777 3.091713 2.150214 22 H 5.196561 4.439931 5.744460 5.066397 3.408204 23 O 6.652004 5.843287 7.476948 6.126077 4.181230 24 C 7.192465 6.325469 7.870622 6.880376 4.998867 25 H 8.215195 7.323307 8.909223 7.877386 5.981874 26 H 7.291008 6.518817 7.917821 6.673311 5.020176 27 H 6.792168 5.845359 7.380273 6.971182 5.017990 28 H 6.067094 5.495061 7.095822 5.143153 3.419322 29 H 4.416557 4.246441 5.499107 3.205681 2.154510 30 H 2.156685 2.399450 2.575971 4.770919 4.361238 31 O 4.298407 4.914868 4.471670 6.110459 6.380657 32 H 4.489802 5.129096 4.428796 6.614518 6.912169 33 H 4.369615 5.312257 4.415632 5.418672 6.382495 34 H 4.369530 5.171322 4.932322 4.064434 5.120349 35 O 5.625710 6.300462 6.126381 5.954891 6.623748 36 H 5.774957 6.378320 6.216467 6.564479 7.018930 37 H 4.283694 4.535230 5.023373 5.294959 5.049692 38 O 4.899086 5.185673 5.820462 4.546366 4.558242 39 H 4.816836 5.175307 5.755338 3.850491 4.148343 16 17 18 19 20 16 C 0.000000 17 C 1.393142 0.000000 18 C 2.398630 1.388920 0.000000 19 C 2.787661 2.424769 1.395936 0.000000 20 C 2.411500 2.794542 2.407541 1.394642 0.000000 21 H 3.394520 3.880129 3.394198 2.153787 1.085602 22 H 3.871970 3.408626 2.162370 1.084315 2.151574 23 O 3.640018 2.356682 1.391686 2.450155 3.704625 24 C 4.777793 3.641307 2.379200 2.755258 4.149749 25 H 5.608219 4.352153 3.250448 3.822435 5.213308 26 H 4.975793 3.984284 2.686426 2.723643 4.047336 27 H 4.977263 3.985741 2.686454 2.722092 4.045839 28 H 2.161348 1.085950 2.148994 3.405864 3.880464 29 H 1.085005 2.145568 3.380821 3.872659 3.395546 30 H 4.905141 5.908073 6.378246 5.992773 5.005653 31 O 6.763182 7.925957 8.654846 8.385171 7.292128 32 H 7.425996 8.573684 9.194137 8.810064 7.695065 33 H 6.974936 8.299652 9.011699 8.588214 7.313294 34 H 5.387892 6.742878 7.687078 7.527595 6.337538 35 O 6.665649 7.904770 8.946614 8.941578 7.860819 36 H 7.054301 8.233736 9.241348 9.240495 8.200387 37 H 4.916336 5.951539 6.930571 7.049123 6.193257 38 O 4.123820 5.215855 6.418343 6.727632 5.913192 39 H 3.768194 4.950161 6.149472 6.411028 5.541831 21 22 23 24 25 21 H 0.000000 22 H 2.478703 0.000000 23 O 4.596708 2.720447 0.000000 24 C 4.795921 2.425099 1.433561 0.000000 25 H 5.884429 3.504842 1.995719 1.089630 0.000000 26 H 4.561815 2.209461 2.093422 1.095329 1.792497 27 H 4.561612 2.207331 2.093541 1.095391 1.792543 28 H 4.966055 4.302202 2.559192 3.983419 4.458004 29 H 4.291271 4.956970 4.501044 5.739928 6.495457 30 H 5.045116 6.686888 7.564178 8.285725 9.195055 31 O 7.323499 9.167961 9.871584 10.738794 11.628369 32 H 7.607353 9.515155 10.414544 11.189318 12.101339 33 H 7.189134 9.364312 10.343089 11.181146 12.148721 34 H 6.501852 8.460918 8.992605 10.017076 10.924389 35 O 8.105471 9.896913 10.160193 11.259578 12.095848 36 H 8.439150 10.169967 10.419420 11.496675 12.315579 37 H 6.610757 7.988375 8.033800 9.115892 9.891203 38 O 6.493508 7.774706 7.518706 8.748728 9.490123 39 H 6.107326 7.466895 7.300882 8.520330 9.292973 26 27 28 29 30 26 H 0.000000 27 H 1.798644 0.000000 28 H 4.452693 4.454495 0.000000 29 H 5.975523 5.976285 2.483043 0.000000 30 H 8.623873 7.839769 6.557514 4.861759 0.000000 31 O 11.056315 10.385105 8.419311 6.353763 2.648055 32 H 11.488963 10.761453 9.131149 7.112784 2.924137 33 H 11.304186 10.925221 8.899534 6.564306 3.684594 34 H 10.123394 9.980832 7.201000 4.742264 4.033122 35 O 11.519760 11.166455 8.191458 5.899923 4.490857 36 H 11.827279 11.330187 8.505896 6.331941 4.315142 37 H 9.543440 8.933049 6.211100 4.292393 2.775802 38 O 9.072882 8.808687 5.337900 3.194771 4.188226 39 H 8.737629 8.656942 5.137683 2.816916 4.532768 31 32 33 34 35 31 O 0.000000 32 H 0.970139 0.000000 33 H 2.077930 2.265321 0.000000 34 H 3.300073 4.036279 2.431772 0.000000 35 O 2.736673 3.567501 2.708860 2.019178 0.000000 36 H 2.258211 3.068066 2.867117 2.805178 0.972350 37 H 2.652416 3.561078 3.833209 3.052619 2.690518 38 O 4.239231 5.182335 4.611852 2.689699 2.966150 39 H 4.731721 5.634058 4.713402 2.492399 3.340929 36 37 38 39 36 H 0.000000 37 H 2.534044 0.000000 38 O 3.387096 2.015227 0.000000 39 H 3.955776 2.805904 0.972178 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339923 1.298960 0.374014 2 6 0 3.576520 0.734620 -0.352080 3 6 0 3.886583 -0.685014 0.148849 4 8 0 2.789043 -1.560208 0.043933 5 6 0 1.607663 -1.129062 0.727067 6 6 0 1.188354 0.286733 0.317334 7 1 0 0.375475 0.622545 0.976493 8 8 0 0.737340 0.294609 -1.047119 9 6 0 -0.294537 -0.637717 -1.330556 10 8 0 0.078646 -1.956902 -0.989330 11 6 0 0.491424 -2.105107 0.367881 12 1 0 -0.354438 -1.950447 1.053695 13 1 0 0.842678 -3.135329 0.462158 14 1 0 -0.358855 -0.646392 -2.423100 15 6 0 -1.640408 -0.223928 -0.733357 16 6 0 -1.928054 1.120660 -0.461837 17 6 0 -3.181919 1.505809 0.007552 18 6 0 -4.158718 0.537211 0.199338 19 6 0 -3.902188 -0.808205 -0.070264 20 6 0 -2.642407 -1.181346 -0.537964 21 1 0 -2.430688 -2.223518 -0.756105 22 1 0 -4.668458 -1.560761 0.078827 23 8 0 -5.385684 0.996187 0.669107 24 6 0 -6.375990 -0.023541 0.854966 25 1 0 -7.245151 0.523752 1.218728 26 1 0 -6.610582 -0.521223 -0.092148 27 1 0 -6.050427 -0.756842 1.600728 28 1 0 -3.399753 2.547578 0.223317 29 1 0 -1.160062 1.872707 -0.609651 30 1 0 1.776545 -1.150915 1.813312 31 8 0 4.331728 -0.534768 1.491448 32 1 0 4.690991 -1.387015 1.784321 33 1 0 4.670428 -1.139810 -0.467378 34 1 0 3.354326 0.668635 -1.421795 35 8 0 4.719144 1.558084 -0.228802 36 1 0 5.023401 1.459706 0.689464 37 1 0 2.598361 1.471792 1.424595 38 8 0 1.925888 2.551847 -0.138223 39 1 0 1.579894 2.374314 -1.029234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7784765 0.1507282 0.1371243 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1819.1720235099 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 4.15D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556757/Gau-31455.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999990 0.004093 -0.001608 -0.000133 Ang= 0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1070.83003361 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019886 0.000058906 0.000006041 2 6 0.000024515 0.000024576 -0.000060399 3 6 0.000015194 0.000120685 -0.000045922 4 8 -0.000017219 -0.000103799 0.000124622 5 6 -0.000032766 0.000031975 -0.000107889 6 6 -0.000158635 0.000261248 -0.000040555 7 1 0.000016038 -0.000008366 0.000020437 8 8 -0.000000429 -0.000461891 0.000251022 9 6 -0.000454685 0.000677232 -0.001183352 10 8 0.000387154 -0.000143621 0.000199462 11 6 -0.000080504 0.000199963 -0.000023243 12 1 -0.000030728 -0.000019513 0.000015330 13 1 0.000011067 -0.000013978 0.000036066 14 1 0.000049768 -0.000158485 0.000331792 15 6 0.001487546 0.000137161 0.001997414 16 6 -0.000628096 0.000014743 -0.001903117 17 6 -0.004636805 -0.004915695 0.008832607 18 6 0.002191811 0.006227912 -0.025346072 19 6 0.001510162 0.000332429 0.003930384 20 6 -0.002606238 -0.001918246 0.000656516 21 1 0.000197114 0.000144927 -0.000074761 22 1 -0.000550558 -0.000796529 0.002284870 23 8 0.008908391 0.003031024 0.018332188 24 6 -0.012281551 -0.007977047 -0.004404212 25 1 0.003168206 0.002600441 -0.001838682 26 1 0.001194860 0.001172136 -0.000881668 27 1 0.001342124 0.000961348 -0.000939665 28 1 0.001156127 0.000960515 -0.000800672 29 1 -0.000226761 -0.000249747 0.000554156 30 1 0.000021966 -0.000019392 0.000011415 31 8 0.000016290 -0.000079692 0.000020423 32 1 -0.000005430 0.000021997 -0.000009854 33 1 0.000002561 -0.000009555 0.000017055 34 1 0.000010115 0.000003245 -0.000012010 35 8 -0.000033317 -0.000066422 0.000060888 36 1 0.000004082 0.000020660 -0.000015042 37 1 -0.000021490 -0.000028221 0.000004876 38 8 -0.000027104 -0.000068245 0.000040027 39 1 0.000057340 0.000035320 -0.000040473 ------------------------------------------------------------------- Cartesian Forces: Max 0.025346072 RMS 0.003636242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022605828 RMS 0.002194142 Search for a local minimum. Step number 2 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.55D-02 DEPred=-1.53D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0357D-01 Trust test= 1.02D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.00369 0.00509 0.00664 Eigenvalues --- 0.01102 0.01395 0.01399 0.01487 0.01492 Eigenvalues --- 0.01509 0.01830 0.02072 0.02094 0.02114 Eigenvalues --- 0.02120 0.02133 0.02142 0.02144 0.02145 Eigenvalues --- 0.03037 0.03141 0.03828 0.04362 0.04670 Eigenvalues --- 0.04806 0.04895 0.05281 0.05307 0.05727 Eigenvalues --- 0.06166 0.06615 0.06751 0.06904 0.07058 Eigenvalues --- 0.07242 0.07719 0.08341 0.08839 0.09156 Eigenvalues --- 0.09767 0.10165 0.10521 0.11185 0.11495 Eigenvalues --- 0.11778 0.12714 0.15272 0.15720 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16631 0.16903 0.17319 Eigenvalues --- 0.18683 0.19080 0.19727 0.20688 0.21076 Eigenvalues --- 0.22099 0.23061 0.24092 0.24920 0.25987 Eigenvalues --- 0.26398 0.27746 0.28330 0.28501 0.29101 Eigenvalues --- 0.29422 0.32314 0.33692 0.33736 0.33780 Eigenvalues --- 0.34141 0.34171 0.34293 0.34310 0.34525 Eigenvalues --- 0.34707 0.34804 0.34813 0.35078 0.35184 Eigenvalues --- 0.35283 0.35297 0.36373 0.37839 0.39361 Eigenvalues --- 0.40693 0.40975 0.41898 0.41992 0.42094 Eigenvalues --- 0.42692 0.43148 0.43316 0.43405 0.45727 Eigenvalues --- 0.46163 0.46349 0.47789 0.52900 0.52934 Eigenvalues --- 0.53348 RFO step: Lambda=-4.14666907D-03 EMin= 3.68971732D-03 Quartic linear search produced a step of 0.01182. Iteration 1 RMS(Cart)= 0.04763769 RMS(Int)= 0.00142743 Iteration 2 RMS(Cart)= 0.00234089 RMS(Int)= 0.00002350 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00002341 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91218 -0.00001 -0.00000 -0.00008 -0.00008 2.91210 R2 2.89931 0.00001 0.00000 0.00002 0.00002 2.89933 R3 2.07042 0.00002 -0.00000 0.00005 0.00005 2.07047 R4 2.67484 -0.00003 -0.00000 -0.00007 -0.00008 2.67476 R5 2.90455 -0.00001 0.00000 -0.00001 -0.00001 2.90453 R6 2.06838 -0.00001 0.00000 -0.00002 -0.00002 2.06836 R7 2.67173 0.00007 -0.00000 0.00015 0.00015 2.67188 R8 2.66013 -0.00008 0.00000 -0.00017 -0.00017 2.65997 R9 2.68800 0.00005 -0.00000 0.00012 0.00012 2.68812 R10 2.07094 0.00002 0.00000 0.00005 0.00005 2.07099 R11 2.70450 0.00009 0.00000 0.00025 0.00025 2.70475 R12 2.89577 0.00003 -0.00000 0.00002 0.00002 2.89579 R13 2.88310 0.00003 -0.00000 0.00005 0.00005 2.88314 R14 2.07778 0.00002 -0.00000 0.00007 0.00007 2.07784 R15 2.07701 -0.00002 -0.00000 -0.00005 -0.00005 2.07696 R16 2.71569 -0.00022 -0.00000 -0.00060 -0.00060 2.71509 R17 2.68204 0.00030 0.00000 0.00079 0.00079 2.68283 R18 2.66977 0.00033 0.00001 0.00090 0.00091 2.67068 R19 2.06825 -0.00000 0.00000 0.00001 0.00001 2.06826 R20 2.89025 -0.00042 -0.00001 -0.00157 -0.00158 2.88868 R21 2.69534 -0.00019 0.00000 -0.00042 -0.00042 2.69493 R22 2.07848 -0.00002 -0.00000 -0.00007 -0.00008 2.07840 R23 2.06459 0.00003 0.00000 0.00009 0.00009 2.06468 R24 2.64857 -0.00054 0.00003 -0.00152 -0.00151 2.64706 R25 2.64483 -0.00139 -0.00002 -0.00389 -0.00393 2.64090 R26 2.63266 -0.00095 -0.00006 -0.00280 -0.00287 2.62979 R27 2.05036 0.00052 -0.00002 0.00127 0.00125 2.05161 R28 2.62468 0.00892 -0.00016 0.01813 0.01800 2.64268 R29 2.05215 -0.00068 -0.00002 -0.00215 -0.00217 2.04998 R30 2.63794 0.00471 -0.00001 0.01081 0.01083 2.64877 R31 2.62990 -0.01023 -0.00242 -0.05902 -0.06144 2.56846 R32 2.63549 0.00212 -0.00001 0.00444 0.00443 2.63993 R33 2.04906 -0.00171 -0.00006 -0.00553 -0.00558 2.04347 R34 2.05149 0.00015 -0.00001 0.00033 0.00032 2.05181 R35 2.70904 -0.00388 -0.00148 -0.02883 -0.03032 2.67872 R36 2.05910 0.00135 -0.00001 0.00377 0.00376 2.06286 R37 2.06987 0.00066 0.00012 0.00324 0.00336 2.07323 R38 2.06999 0.00066 0.00012 0.00326 0.00338 2.07337 R39 1.83330 -0.00001 -0.00000 -0.00002 -0.00002 1.83327 R40 1.83747 -0.00001 -0.00000 -0.00002 -0.00002 1.83745 R41 1.83715 0.00001 -0.00000 0.00001 0.00001 1.83716 A1 1.92120 0.00000 0.00000 -0.00004 -0.00004 1.92116 A2 1.89683 -0.00002 0.00000 -0.00015 -0.00015 1.89668 A3 1.96964 0.00002 -0.00000 0.00004 0.00004 1.96968 A4 1.89288 0.00004 -0.00000 0.00045 0.00045 1.89333 A5 1.92950 -0.00002 -0.00000 -0.00013 -0.00013 1.92936 A6 1.85082 -0.00001 0.00000 -0.00015 -0.00015 1.85067 A7 1.92469 0.00002 0.00000 -0.00002 -0.00002 1.92467 A8 1.89617 -0.00001 -0.00000 -0.00006 -0.00006 1.89611 A9 1.97593 0.00001 0.00000 0.00012 0.00012 1.97604 A10 1.87946 -0.00000 -0.00000 -0.00002 -0.00002 1.87944 A11 1.92464 -0.00003 0.00000 -0.00013 -0.00013 1.92451 A12 1.85917 0.00001 0.00000 0.00011 0.00012 1.85928 A13 1.97433 -0.00000 -0.00000 0.00003 0.00003 1.97436 A14 1.84750 0.00000 0.00000 0.00008 0.00008 1.84758 A15 1.92232 0.00001 -0.00000 0.00001 0.00001 1.92234 A16 1.96061 0.00001 0.00000 0.00013 0.00013 1.96074 A17 1.83148 -0.00001 -0.00000 -0.00005 -0.00005 1.83144 A18 1.92916 -0.00002 -0.00000 -0.00022 -0.00022 1.92895 A19 2.00504 0.00002 0.00000 0.00021 0.00021 2.00526 A20 1.95690 -0.00001 0.00000 0.00008 0.00009 1.95699 A21 1.87427 -0.00002 -0.00000 -0.00008 -0.00008 1.87419 A22 1.91643 -0.00000 -0.00000 -0.00021 -0.00021 1.91622 A23 1.90490 0.00005 0.00000 0.00007 0.00007 1.90498 A24 1.90133 -0.00001 -0.00000 0.00010 0.00010 1.90144 A25 1.90948 -0.00001 0.00000 0.00003 0.00003 1.90951 A26 1.97610 -0.00002 -0.00000 -0.00011 -0.00011 1.97599 A27 1.90856 0.00002 0.00000 0.00006 0.00006 1.90863 A28 1.84110 -0.00003 -0.00000 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A47 2.09374 0.00049 0.00003 0.00380 0.00385 2.09759 A48 2.07406 -0.00091 -0.00006 -0.00758 -0.00770 2.06637 A49 2.11205 0.00006 0.00013 -0.00054 -0.00045 2.11160 A50 2.08666 -0.00043 0.00002 -0.00128 -0.00124 2.08542 A51 2.08442 0.00037 -0.00015 0.00182 0.00169 2.08611 A52 2.07910 0.00405 -0.00023 0.01632 0.01610 2.09520 A53 2.10912 -0.00042 0.00024 0.00312 0.00336 2.11247 A54 2.09497 -0.00363 -0.00002 -0.01943 -0.01946 2.07551 A55 2.11324 -0.00705 0.00029 -0.02292 -0.02258 2.09065 A56 2.02267 -0.00449 -0.00088 -0.02867 -0.02958 1.99310 A57 2.14727 0.01155 0.00059 0.05160 0.05216 2.19943 A58 2.08132 0.00087 -0.00019 0.00267 0.00252 2.08384 A59 2.10889 0.00141 0.00015 0.01062 0.01075 2.11964 A60 2.09297 -0.00227 0.00004 -0.01328 -0.01327 2.07971 A61 2.10655 0.00299 0.00005 0.01205 0.01209 2.11864 A62 2.08178 -0.00128 0.00002 -0.00422 -0.00420 2.07758 A63 2.09486 -0.00171 -0.00007 -0.00783 -0.00790 2.08696 A64 2.00227 0.02261 -0.00109 0.07764 0.07655 2.07882 A65 1.81010 0.00590 -0.00119 0.02450 0.02317 1.83328 A66 1.93805 0.00126 0.00032 0.01054 0.01075 1.94880 A67 1.93815 0.00126 0.00033 0.01056 0.01077 1.94892 A68 1.92415 -0.00302 0.00016 -0.01567 -0.01565 1.90849 A69 1.92414 -0.00303 0.00016 -0.01579 -0.01577 1.90837 A70 1.92642 -0.00203 0.00019 -0.01257 -0.01247 1.91395 A71 1.88393 -0.00003 0.00000 -0.00019 -0.00019 1.88374 A72 1.85074 -0.00004 0.00000 -0.00023 -0.00023 1.85051 A73 1.84849 -0.00007 0.00000 -0.00041 -0.00041 1.84808 D1 -0.87480 -0.00002 0.00000 -0.00045 -0.00045 -0.87524 D2 1.18125 -0.00002 -0.00000 -0.00053 -0.00053 1.18072 D3 -3.04043 -0.00001 0.00000 -0.00035 -0.00035 -3.04078 D4 1.19590 0.00001 0.00000 -0.00002 -0.00001 1.19588 D5 -3.03124 0.00001 0.00000 -0.00009 -0.00009 -3.03134 D6 -0.96973 0.00002 0.00000 0.00008 0.00008 -0.96965 D7 -3.03953 -0.00000 0.00000 -0.00028 -0.00027 -3.03981 D8 -0.98349 -0.00000 0.00000 -0.00035 -0.00035 -0.98384 D9 1.07802 0.00001 0.00000 -0.00018 -0.00018 1.07784 D10 0.85365 0.00001 -0.00000 0.00034 0.00034 0.85399 D11 2.97684 0.00000 -0.00000 0.00028 0.00028 2.97712 D12 -1.25028 0.00000 -0.00000 0.00058 0.00058 -1.24969 D13 -1.21946 0.00001 -0.00000 0.00027 0.00027 -1.21919 D14 0.90373 0.00000 -0.00001 0.00021 0.00021 0.90394 D15 2.95980 0.00000 -0.00000 0.00052 0.00052 2.96031 D16 3.04147 0.00002 -0.00000 0.00027 0.00026 3.04173 D17 -1.11853 0.00000 -0.00001 0.00021 0.00020 -1.11832 D18 0.93754 0.00000 -0.00000 0.00051 0.00051 0.93805 D19 1.20187 0.00005 -0.00001 0.00219 0.00218 1.20405 D20 -0.95830 0.00005 -0.00001 0.00231 0.00230 -0.95599 D21 -3.00662 0.00003 -0.00001 0.00193 0.00192 -3.00469 D22 0.95410 0.00000 -0.00000 0.00002 0.00002 0.95413 D23 -1.20002 -0.00001 -0.00000 -0.00021 -0.00021 -1.20023 D24 2.99739 0.00000 -0.00000 -0.00001 -0.00001 2.99738 D25 -1.11221 0.00001 0.00000 0.00012 0.00012 -1.11208 D26 3.01686 -0.00001 0.00000 -0.00011 -0.00011 3.01675 D27 0.93108 0.00001 0.00000 0.00009 0.00009 0.93117 D28 -3.13415 0.00001 0.00000 0.00007 0.00007 -3.13408 D29 0.99492 -0.00000 -0.00000 -0.00017 -0.00017 0.99475 D30 -1.09086 0.00001 -0.00000 0.00004 0.00003 -1.09083 D31 1.26523 -0.00000 -0.00000 -0.00030 -0.00031 1.26492 D32 -0.90043 -0.00001 -0.00000 -0.00026 -0.00027 -0.90070 D33 -2.93506 -0.00000 -0.00000 -0.00024 -0.00024 -2.93530 D34 -0.99483 0.00002 -0.00000 0.00050 0.00050 -0.99433 D35 1.09560 0.00003 0.00000 0.00072 0.00072 1.09631 D36 -3.09083 0.00001 0.00000 0.00049 0.00049 -3.09034 D37 -2.96117 -0.00001 0.00000 -0.00037 -0.00037 -2.96154 D38 1.15927 -0.00001 0.00000 -0.00054 -0.00054 1.15873 D39 -0.87989 -0.00000 0.00000 -0.00042 -0.00042 -0.88031 D40 0.93419 -0.00002 -0.00000 -0.00053 -0.00053 0.93366 D41 3.02655 0.00003 0.00000 -0.00045 -0.00045 3.02611 D42 -1.18198 -0.00000 0.00000 -0.00058 -0.00058 -1.18256 D43 -0.86582 0.00002 0.00000 0.00019 0.00020 -0.86562 D44 -2.99321 0.00002 0.00000 0.00020 0.00021 -2.99300 D45 1.19105 -0.00000 0.00000 -0.00005 -0.00005 1.19100 D46 -2.94021 0.00002 0.00000 0.00020 0.00020 -2.94001 D47 1.21558 0.00002 0.00000 0.00021 0.00021 1.21579 D48 -0.88335 -0.00001 0.00000 -0.00005 -0.00004 -0.88339 D49 1.25902 0.00000 0.00000 0.00006 0.00006 1.25908 D50 -0.86837 0.00000 0.00000 0.00007 0.00007 -0.86830 D51 -2.96730 -0.00002 0.00000 -0.00018 -0.00018 -2.96748 D52 -1.23246 -0.00001 -0.00000 -0.00041 -0.00042 -1.23287 D53 2.90669 -0.00001 -0.00000 -0.00034 -0.00034 2.90635 D54 0.81729 -0.00001 -0.00000 -0.00039 -0.00039 0.81690 D55 0.89272 -0.00000 -0.00000 -0.00032 -0.00032 0.89240 D56 -1.25132 -0.00001 -0.00000 -0.00025 -0.00025 -1.25157 D57 2.94246 -0.00001 -0.00000 -0.00029 -0.00029 2.94217 D58 2.97162 0.00002 -0.00000 -0.00014 -0.00014 2.97148 D59 0.82758 0.00001 -0.00000 -0.00006 -0.00006 0.82751 D60 -1.26183 0.00001 0.00000 -0.00011 -0.00011 -1.26193 D61 3.08785 0.00002 -0.00000 0.00087 0.00087 3.08872 D62 0.94938 0.00004 -0.00000 0.00112 0.00112 0.95050 D63 -1.14230 0.00002 -0.00000 0.00104 0.00104 -1.14126 D64 -0.97788 -0.00007 0.00000 -0.00140 -0.00140 -0.97928 D65 -2.93832 0.00017 0.00002 0.00110 0.00111 -2.93721 D66 1.26605 -0.00018 -0.00002 -0.00289 -0.00290 1.26314 D67 0.96612 0.00007 -0.00000 0.00095 0.00095 0.96706 D68 2.92531 -0.00019 -0.00002 -0.00145 -0.00147 2.92384 D69 -1.27398 0.00009 0.00002 0.00201 0.00203 -1.27194 D70 0.43369 0.00013 0.00001 0.00488 0.00490 0.43859 D71 -2.78715 0.00003 -0.00001 0.00070 0.00068 -2.78647 D72 2.66761 0.00002 -0.00001 0.00319 0.00319 2.67080 D73 -0.55322 -0.00008 -0.00003 -0.00100 -0.00103 -0.55425 D74 -1.58750 0.00004 0.00001 0.00371 0.00372 -1.58378 D75 1.47485 -0.00006 -0.00001 -0.00048 -0.00050 1.47435 D76 -0.94781 -0.00003 0.00000 -0.00032 -0.00032 -0.94812 D77 1.17778 -0.00003 -0.00000 -0.00055 -0.00055 1.17723 D78 -3.04427 0.00000 0.00000 -0.00017 -0.00017 -3.04443 D79 3.07451 -0.00003 -0.00001 -0.00220 -0.00221 3.07230 D80 -0.07789 -0.00002 -0.00002 -0.00231 -0.00232 -0.08021 D81 0.01129 0.00001 0.00000 0.00144 0.00143 0.01272 D82 -3.14111 0.00001 -0.00000 0.00133 0.00132 -3.13979 D83 -3.07376 0.00002 0.00002 0.00237 0.00237 -3.07139 D84 0.06622 0.00003 0.00001 0.00250 0.00251 0.06873 D85 -0.00966 -0.00001 -0.00000 -0.00124 -0.00124 -0.01090 D86 3.13032 -0.00001 -0.00000 -0.00110 -0.00109 3.12923 D87 -0.00654 -0.00002 -0.00001 -0.00121 -0.00122 -0.00775 D88 3.13445 -0.00001 -0.00001 -0.00066 -0.00066 3.13379 D89 -3.13733 -0.00002 -0.00000 -0.00108 -0.00109 -3.13842 D90 0.00365 -0.00001 -0.00000 -0.00054 -0.00053 0.00312 D91 0.00003 0.00002 0.00001 0.00062 0.00062 0.00065 D92 -3.14099 -0.00001 -0.00001 -0.00026 -0.00024 -3.14123 D93 -3.14096 0.00001 0.00000 0.00007 0.00007 -3.14089 D94 0.00121 -0.00002 -0.00001 -0.00080 -0.00079 0.00042 D95 0.00153 -0.00001 -0.00000 -0.00036 -0.00035 0.00117 D96 -3.13921 -0.00000 -0.00000 0.00004 0.00004 -3.13917 D97 -3.14068 0.00001 0.00001 0.00056 0.00059 -3.14010 D98 0.00177 0.00002 0.00001 0.00095 0.00098 0.00274 D99 3.13912 -0.00002 -0.00001 -0.00284 -0.00284 3.13627 D100 -0.00189 -0.00004 -0.00002 -0.00371 -0.00374 -0.00563 D101 0.00339 0.00001 0.00000 0.00069 0.00069 0.00408 D102 -3.13658 0.00000 0.00000 0.00054 0.00055 -3.13603 D103 -3.13905 0.00000 0.00000 0.00031 0.00032 -3.13873 D104 0.00416 -0.00000 0.00000 0.00017 0.00018 0.00434 D105 3.14151 0.00001 -0.00000 0.00169 0.00169 -3.13999 D106 -1.07534 0.00042 -0.00033 0.00233 0.00205 -1.07330 D107 1.07514 -0.00039 0.00033 0.00119 0.00146 1.07660 Item Value Threshold Converged? Maximum Force 0.022606 0.000450 NO RMS Force 0.002194 0.000300 NO Maximum Displacement 0.298245 0.001800 NO RMS Displacement 0.047560 0.001200 NO Predicted change in Energy=-2.124111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008307 0.010532 -0.036332 2 6 0 -0.014182 -0.001127 1.504477 3 6 0 1.419669 -0.004356 2.058076 4 8 0 2.204275 1.055988 1.566771 5 6 0 2.310959 1.116056 0.140725 6 6 0 0.938596 1.121292 -0.541039 7 1 0 1.079101 1.013893 -1.625795 8 8 0 0.252093 2.352405 -0.262892 9 6 0 0.983902 3.522036 -0.597479 10 8 0 2.242822 3.556275 0.043813 11 6 0 3.047557 2.406027 -0.207329 12 1 0 3.358151 2.367840 -1.261715 13 1 0 3.933877 2.518691 0.421538 14 1 0 0.419540 4.335620 -0.131160 15 6 0 1.077147 3.744862 -2.106895 16 6 0 0.114539 3.221575 -2.979644 17 6 0 0.159109 3.495970 -4.343218 18 6 0 1.169785 4.312433 -4.860489 19 6 0 2.136989 4.852035 -4.001412 20 6 0 2.078145 4.564274 -2.635648 21 1 0 2.822845 4.984939 -1.966795 22 1 0 2.928839 5.488330 -4.372142 23 8 0 1.099727 4.501757 -6.204587 24 6 0 2.070341 5.318301 -6.837453 25 1 0 1.799201 5.312781 -7.894848 26 1 0 2.041370 6.348079 -6.460147 27 1 0 3.081991 4.910286 -6.719592 28 1 0 -0.581784 3.085296 -5.020877 29 1 0 -0.672086 2.584259 -2.587571 30 1 0 2.888449 0.255231 -0.226005 31 8 0 1.961632 -1.276992 1.726182 32 1 0 2.802337 -1.376370 2.199979 33 1 0 1.404869 0.135292 3.144963 34 1 0 -0.503517 0.913368 1.854116 35 8 0 -0.749556 -1.081987 2.043065 36 1 0 -0.209091 -1.876064 1.892131 37 1 0 0.394127 -0.952457 -0.388797 38 8 0 -1.281176 0.146499 -0.603931 39 1 0 -1.569574 1.051261 -0.395659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541017 0.000000 3 C 2.525610 1.537013 0.000000 4 O 2.912936 2.458236 1.407593 0.000000 5 C 2.560418 2.917910 2.392897 1.431292 0.000000 6 C 1.534261 2.520267 2.872962 2.459486 1.532387 7 H 2.163268 3.467583 3.837150 3.385302 2.156039 8 O 2.365403 2.955267 3.507770 2.973109 2.435241 9 C 3.687456 4.222211 4.435911 3.500669 2.845130 10 O 4.191870 4.459004 4.172881 2.927853 2.443094 11 C 3.873587 4.254282 3.686737 2.383519 1.525695 12 H 4.275502 4.963511 4.517304 3.324563 2.151839 13 H 4.680877 4.807224 3.919856 2.538224 2.163355 14 H 4.345629 4.655190 4.962702 4.101736 3.743926 15 C 4.401690 5.316525 5.614352 4.690020 3.672154 16 C 4.357197 5.523560 6.122795 5.452216 4.358231 17 C 5.542589 6.815809 7.403908 6.712986 5.513637 18 C 6.567182 7.779548 8.158655 7.279030 6.044108 19 C 6.610091 7.648237 7.798492 6.739374 5.580780 20 C 5.637131 6.508560 6.583086 5.475793 4.433133 21 H 6.032664 6.705170 6.562131 5.320280 4.435304 22 H 7.571990 8.563303 8.590396 7.445894 6.313836 23 O 7.707767 8.997023 9.416954 8.572476 7.293356 24 C 8.870155 10.110852 10.386746 9.424236 8.149339 25 H 9.647664 10.948666 11.290557 10.382996 9.079913 26 H 9.250040 10.391003 10.644250 9.615829 8.427233 27 H 8.838614 10.066954 10.196297 9.180948 7.877475 28 H 5.886261 7.240747 7.978931 7.434872 6.236025 29 H 3.687252 4.884866 5.714753 5.278979 4.300904 30 H 2.896735 3.389034 2.727953 2.079267 1.099547 31 O 2.929104 2.362377 1.422491 2.350975 2.891779 32 H 3.838123 3.210576 1.953031 2.583602 3.270194 33 H 3.476577 2.173363 1.095922 1.994347 3.287605 34 H 2.156587 1.094530 2.140668 2.726728 3.301222 35 O 2.468166 1.413899 2.422199 3.677351 4.221024 36 H 2.706561 1.924488 2.486701 3.811446 4.286124 37 H 1.095644 2.157830 2.817413 3.336875 2.869387 38 O 1.415423 2.464235 3.795208 4.205650 3.794469 39 H 1.924043 2.671569 4.008830 4.253598 3.917964 6 7 8 9 10 6 C 0.000000 7 H 1.099078 0.000000 8 O 1.436764 2.081601 0.000000 9 C 2.401835 2.712430 1.419694 0.000000 10 O 2.823508 3.256615 2.346567 1.413261 0.000000 11 C 2.491911 2.797302 2.796531 2.378311 1.426093 12 H 2.815581 2.675779 3.262742 2.722211 2.088239 13 H 3.442526 3.821745 3.748551 3.278330 2.019635 14 H 3.281665 3.701732 1.994626 1.094476 1.990566 15 C 3.058467 2.773022 2.453569 1.528621 2.453550 16 C 3.322206 2.763539 2.855717 2.553582 3.712534 17 C 4.550084 3.793610 4.238567 3.835561 4.857112 18 C 5.375358 4.620805 5.081513 4.339647 5.076944 19 C 5.227693 4.636164 4.876220 3.832136 4.249004 20 C 4.188089 3.824016 3.722473 2.537275 2.867524 21 H 4.528900 4.350417 4.054909 2.719710 2.533782 22 H 6.140801 5.566376 5.821077 4.679442 4.868687 23 O 6.597672 5.755949 6.375103 5.693235 6.422079 24 C 7.651180 6.831680 7.438240 6.583631 7.105371 25 H 8.508098 7.635444 8.330914 7.557981 8.142754 26 H 7.973158 7.262951 7.587680 6.593605 7.080695 27 H 7.558117 6.718647 7.499337 6.618873 6.948467 28 H 5.122286 4.309968 4.885786 4.712596 5.818187 29 H 2.987116 2.541204 2.512369 2.753578 4.045453 30 H 2.156672 2.410129 3.368958 3.799646 3.374393 31 O 3.455237 4.154849 4.477886 5.420888 5.125418 32 H 4.150304 4.829022 5.145216 5.926792 5.412310 33 H 3.843984 4.861913 4.225867 5.064891 4.692806 34 H 2.803514 3.824208 2.668988 3.876582 4.219542 35 O 3.792346 4.604045 4.256264 5.583402 5.870674 36 H 4.027610 4.731500 4.768308 6.063074 6.240069 37 H 2.149432 2.421959 3.310308 4.518016 4.892187 38 O 2.425195 2.714312 2.707996 4.065080 4.946182 39 H 2.513356 2.920635 2.242560 3.558891 4.582859 11 12 13 14 15 11 C 0.000000 12 H 1.099844 0.000000 13 H 1.092580 1.785373 0.000000 14 H 3.261228 3.712917 3.994656 0.000000 15 C 3.046858 2.795264 4.007166 2.164479 0.000000 16 C 4.117456 3.768444 5.162309 3.073757 1.400763 17 C 5.161074 4.582817 6.156854 4.302821 2.430202 18 C 5.367710 4.639134 6.225554 4.788523 2.813005 19 C 4.605123 3.894663 5.313736 4.265579 2.436861 20 C 3.390358 2.889712 4.120017 3.012593 1.397502 21 H 3.130017 2.762770 3.608450 3.093064 2.145898 22 H 5.182698 4.426797 5.727847 5.060757 3.405846 23 O 6.644789 5.838327 7.474656 6.113654 4.167070 24 C 7.307177 6.438364 8.000221 6.976043 5.083338 25 H 8.312975 7.423036 9.029178 7.945638 6.039878 26 H 7.459887 6.678317 8.099592 6.836402 5.163067 27 H 6.977253 6.027331 7.578996 7.129258 5.162808 28 H 6.066611 5.492643 7.094513 5.145414 3.417363 29 H 4.419623 4.248240 5.502175 3.208250 2.153571 30 H 2.156754 2.399256 2.575943 4.770124 4.358450 31 O 4.299108 4.915546 4.472031 6.109762 6.379171 32 H 4.490189 5.129460 4.428853 6.613529 6.910316 33 H 4.369499 5.312098 4.415146 5.417251 6.381098 34 H 4.368949 5.170722 4.931512 4.062655 5.119128 35 O 5.625707 6.300486 6.126073 5.953529 6.622499 36 H 5.774928 6.378297 6.216164 6.563071 7.017224 37 H 4.284044 4.535613 5.023479 5.294410 5.048087 38 O 4.899050 5.185595 5.820280 4.545842 4.557281 39 H 4.815471 5.173578 5.754054 3.848837 4.145956 16 17 18 19 20 16 C 0.000000 17 C 1.391622 0.000000 18 C 2.416836 1.398445 0.000000 19 C 2.791544 2.422345 1.401666 0.000000 20 C 2.403523 2.782044 2.416290 1.396989 0.000000 21 H 3.386774 3.867803 3.399754 2.151214 1.085772 22 H 3.872663 3.412000 2.171517 1.081360 2.143122 23 O 3.606899 2.315397 1.359173 2.460201 3.701152 24 C 4.806674 3.632479 2.393983 2.874887 4.268932 25 H 5.600934 4.313326 3.256408 3.935128 5.319516 26 H 5.059803 4.019803 2.731743 2.879699 4.220201 27 H 5.064063 4.023765 2.733171 2.878355 4.219719 28 H 2.161034 1.084803 2.144665 3.398883 3.866770 29 H 1.085666 2.145787 3.397828 3.877198 3.389180 30 H 4.906761 5.907887 6.394774 5.995748 5.003082 31 O 6.767101 7.928926 8.674845 8.390534 7.291059 32 H 7.429257 8.575534 9.212921 8.814362 7.694089 33 H 6.978603 8.301742 9.032776 8.593855 7.313320 34 H 5.392129 6.746544 7.709702 7.534758 6.336567 35 O 6.670451 7.909992 8.968985 8.948769 7.859168 36 H 7.058672 8.238561 9.262649 9.246905 8.198182 37 H 4.920691 5.956608 6.951024 7.055543 6.190200 38 O 4.128937 5.222609 6.440536 6.735637 5.910131 39 H 3.771403 4.954611 6.170417 6.417628 5.537569 21 22 23 24 25 21 H 0.000000 22 H 2.459742 0.000000 23 O 4.600160 2.770709 0.000000 24 C 4.939706 2.616044 1.417517 0.000000 25 H 6.024710 3.703560 2.001001 1.091619 0.000000 26 H 4.760153 2.426218 2.088278 1.097107 1.785737 27 H 4.760441 2.422418 2.088420 1.097180 1.785716 28 H 4.952530 4.303476 2.497001 3.914081 4.346319 29 H 4.285227 4.958325 4.460821 5.749556 6.459047 30 H 5.040316 6.676632 7.548241 8.367510 9.250752 31 O 7.320625 9.159402 9.850580 10.809512 11.662577 32 H 7.604517 9.504362 10.396537 11.270742 12.151402 33 H 7.187476 9.353308 10.323430 11.267434 12.199972 34 H 6.499364 8.454445 8.966026 10.078271 10.940733 35 O 8.102383 9.892146 10.130242 11.303942 12.089307 36 H 8.435479 10.164744 10.389728 11.539511 12.308439 37 H 6.606165 7.985959 8.004357 9.149713 9.877663 38 O 6.489290 7.775526 7.483603 8.765671 9.451807 39 H 6.102101 7.465637 7.264622 8.541271 9.259969 26 27 28 29 30 26 H 0.000000 27 H 1.793726 0.000000 28 H 4.426984 4.431645 0.000000 29 H 6.043677 6.047900 2.485995 0.000000 30 H 8.758131 7.992100 6.560684 4.866084 0.000000 31 O 11.187674 10.529421 8.427415 6.360361 2.649101 32 H 11.629444 10.915997 9.137806 7.118907 2.924883 33 H 11.456962 11.087053 8.906753 6.570626 3.684946 34 H 10.253755 10.116308 7.210334 4.748566 4.033049 35 O 11.631843 11.285931 8.203272 5.906789 4.491315 36 H 11.935730 11.447600 8.517257 6.338499 4.315516 37 H 9.637039 9.037440 6.221898 4.298811 2.776086 38 O 9.153916 8.895628 5.351176 3.201326 4.188130 39 H 8.824580 8.747643 5.148365 2.821355 4.531712 31 32 33 34 35 31 O 0.000000 32 H 0.970127 0.000000 33 H 2.077853 2.265179 0.000000 34 H 3.300152 4.036235 2.431794 0.000000 35 O 2.736600 3.567524 2.708780 2.019326 0.000000 36 H 2.257978 3.068088 2.867055 2.805184 0.972338 37 H 2.652458 3.561031 3.833048 3.052495 2.690491 38 O 4.239288 5.182290 4.611851 2.689765 2.966208 39 H 4.732059 5.634211 4.714055 2.493387 3.342238 36 37 38 39 36 H 0.000000 37 H 2.533684 0.000000 38 O 3.386806 2.015100 0.000000 39 H 3.956529 2.805540 0.972185 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.333205 1.309120 0.364331 2 6 0 3.575679 0.748122 -0.354191 3 6 0 3.895811 -0.664511 0.160000 4 8 0 2.805492 -1.549188 0.060659 5 6 0 1.618862 -1.121233 0.736945 6 6 0 1.189569 0.287604 0.313750 7 1 0 0.372507 0.622822 0.967977 8 8 0 0.742310 0.279891 -1.051604 9 6 0 -0.282720 -0.662386 -1.329020 10 8 0 0.100661 -1.975969 -0.975713 11 6 0 0.511296 -2.109208 0.383466 12 1 0 -0.337306 -1.955230 1.065976 13 1 0 0.870723 -3.135719 0.487471 14 1 0 -0.342463 -0.681699 -2.421694 15 6 0 -1.631408 -0.254802 -0.736063 16 6 0 -1.936025 1.087907 -0.478233 17 6 0 -3.194275 1.460994 -0.015389 18 6 0 -4.180520 0.491164 0.190520 19 6 0 -3.896922 -0.856561 -0.070011 20 6 0 -2.627751 -1.213297 -0.532096 21 1 0 -2.406546 -2.255808 -0.739793 22 1 0 -4.639963 -1.628191 0.077686 23 8 0 -5.362755 0.986185 0.642878 24 6 0 -6.438103 0.093806 0.880871 25 1 0 -7.257764 0.724670 1.229867 26 1 0 -6.743947 -0.425332 -0.035970 27 1 0 -6.190068 -0.641690 1.656325 28 1 0 -3.428784 2.499766 0.191387 29 1 0 -1.175746 1.847452 -0.632308 30 1 0 1.785198 -1.132349 1.823781 31 8 0 4.337255 -0.498907 1.502081 32 1 0 4.702204 -1.345865 1.803112 33 1 0 4.684502 -1.118621 -0.450570 34 1 0 3.356159 0.670837 -1.423693 35 8 0 4.711724 1.581504 -0.235918 36 1 0 5.014490 1.493677 0.683896 37 1 0 2.588234 1.493246 1.413852 38 8 0 1.910591 2.554242 -0.159589 39 1 0 1.566142 2.365644 -1.048931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7763297 0.1501264 0.1366375 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1818.0854595434 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 4.17D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556757/Gau-31455.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006763 0.000353 -0.000959 Ang= 0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1070.83145318 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028346 -0.000006091 -0.000024654 2 6 0.000031442 0.000030480 -0.000038530 3 6 0.000012836 0.000158634 -0.000023569 4 8 -0.000022368 -0.000115942 0.000111790 5 6 -0.000000143 -0.000000628 -0.000092401 6 6 -0.000106127 0.000155350 -0.000002448 7 1 0.000009000 0.000001380 -0.000002362 8 8 -0.000073386 -0.000297997 0.000062006 9 6 -0.000012292 0.000445661 -0.000809246 10 8 0.000296947 -0.000084615 0.000202484 11 6 -0.000056998 0.000153839 -0.000025813 12 1 -0.000005828 -0.000012571 0.000009705 13 1 0.000008200 -0.000014270 0.000012514 14 1 -0.000004782 -0.000067740 0.000046982 15 6 0.001380267 0.000738852 0.001185815 16 6 -0.001587092 -0.000647201 -0.002619846 17 6 -0.001405386 -0.002428765 0.008006885 18 6 -0.000776885 -0.000660099 0.000683449 19 6 -0.001688000 -0.001105320 -0.000712943 20 6 -0.000841071 -0.000658393 0.000162016 21 1 0.000310687 0.000255934 -0.000195304 22 1 0.001321237 0.001282291 -0.001831717 23 8 0.001948748 0.001958802 -0.003272618 24 6 -0.001326913 -0.000776024 -0.000948736 25 1 0.001340281 0.001039086 -0.000399164 26 1 0.000563335 0.000436398 0.000530527 27 1 0.000683549 0.000272250 0.000491795 28 1 0.000108065 0.000192384 -0.000647205 29 1 -0.000115640 -0.000106614 0.000094461 30 1 0.000010693 -0.000007818 0.000011843 31 8 0.000012279 -0.000083875 0.000002045 32 1 0.000003949 0.000021772 -0.000013429 33 1 -0.000008204 -0.000010334 0.000012005 34 1 0.000001215 -0.000006990 -0.000004336 35 8 -0.000032635 -0.000048990 0.000041934 36 1 0.000005826 0.000007137 -0.000009596 37 1 0.000015557 -0.000004600 -0.000003071 38 8 -0.000067993 -0.000055881 0.000078215 39 1 0.000039284 0.000050507 -0.000069484 ------------------------------------------------------------------- Cartesian Forces: Max 0.008006885 RMS 0.001045213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008461247 RMS 0.001017663 Search for a local minimum. Step number 3 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.42D-03 DEPred=-2.12D-03 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4853D-01 4.0347D-01 Trust test= 6.68D-01 RLast= 1.34D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.00369 0.00509 0.00664 Eigenvalues --- 0.01102 0.01395 0.01395 0.01487 0.01492 Eigenvalues --- 0.01509 0.01820 0.02074 0.02095 0.02114 Eigenvalues --- 0.02120 0.02133 0.02142 0.02144 0.02145 Eigenvalues --- 0.03037 0.03141 0.03828 0.04362 0.04670 Eigenvalues --- 0.04806 0.04895 0.05281 0.05307 0.05727 Eigenvalues --- 0.06167 0.06615 0.06736 0.06901 0.07057 Eigenvalues --- 0.07242 0.07736 0.08342 0.08842 0.09157 Eigenvalues --- 0.09671 0.10165 0.10348 0.11186 0.11494 Eigenvalues --- 0.11777 0.12712 0.15235 0.15264 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16400 0.16900 0.17318 Eigenvalues --- 0.18679 0.19078 0.19723 0.21063 0.21562 Eigenvalues --- 0.22796 0.23223 0.24910 0.25192 0.25987 Eigenvalues --- 0.27745 0.28330 0.28501 0.29101 0.29361 Eigenvalues --- 0.31333 0.32292 0.33692 0.33736 0.33780 Eigenvalues --- 0.34141 0.34171 0.34293 0.34310 0.34526 Eigenvalues --- 0.34610 0.34813 0.34845 0.35011 0.35195 Eigenvalues --- 0.35287 0.35339 0.37455 0.37838 0.39362 Eigenvalues --- 0.40695 0.40977 0.41985 0.42023 0.42095 Eigenvalues --- 0.42693 0.43148 0.43318 0.43404 0.45727 Eigenvalues --- 0.46220 0.46750 0.47681 0.52900 0.52934 Eigenvalues --- 0.53348 RFO step: Lambda=-3.75786391D-04 EMin= 3.68972069D-03 Quartic linear search produced a step of -0.23299. Iteration 1 RMS(Cart)= 0.01858391 RMS(Int)= 0.00020569 Iteration 2 RMS(Cart)= 0.00043030 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91210 0.00000 0.00002 -0.00003 -0.00001 2.91209 R2 2.89933 0.00001 -0.00000 0.00003 0.00002 2.89936 R3 2.07047 0.00001 -0.00001 0.00003 0.00002 2.07049 R4 2.67476 0.00002 0.00002 0.00002 0.00004 2.67480 R5 2.90453 -0.00001 0.00000 -0.00001 -0.00001 2.90452 R6 2.06836 -0.00001 0.00000 -0.00002 -0.00002 2.06835 R7 2.67188 0.00006 -0.00004 0.00014 0.00010 2.67198 R8 2.65997 -0.00009 0.00004 -0.00019 -0.00015 2.65981 R9 2.68812 0.00006 -0.00003 0.00014 0.00011 2.68823 R10 2.07099 0.00001 -0.00001 0.00003 0.00002 2.07102 R11 2.70475 0.00008 -0.00006 0.00021 0.00015 2.70490 R12 2.89579 0.00005 -0.00000 0.00008 0.00007 2.89587 R13 2.88314 0.00004 -0.00001 0.00011 0.00010 2.88325 R14 2.07784 0.00001 -0.00002 0.00003 0.00002 2.07786 R15 2.07696 0.00000 0.00001 -0.00001 0.00001 2.07696 R16 2.71509 -0.00012 0.00014 -0.00037 -0.00023 2.71486 R17 2.68283 0.00022 -0.00019 0.00056 0.00038 2.68321 R18 2.67068 0.00027 -0.00021 0.00070 0.00049 2.67117 R19 2.06826 -0.00003 -0.00000 -0.00006 -0.00006 2.06820 R20 2.88868 -0.00056 0.00037 -0.00174 -0.00138 2.88730 R21 2.69493 -0.00012 0.00010 -0.00030 -0.00020 2.69472 R22 2.07840 -0.00001 0.00002 -0.00004 -0.00002 2.07838 R23 2.06468 0.00001 -0.00002 0.00005 0.00003 2.06470 R24 2.64706 0.00164 0.00035 0.00226 0.00262 2.64968 R25 2.64090 -0.00020 0.00092 -0.00135 -0.00043 2.64046 R26 2.62979 -0.00179 0.00067 -0.00334 -0.00267 2.62712 R27 2.05161 0.00018 -0.00029 0.00069 0.00040 2.05201 R28 2.64268 0.00453 -0.00419 0.01178 0.00758 2.65026 R29 2.04998 0.00026 0.00051 0.00001 0.00051 2.05049 R30 2.64877 -0.00216 -0.00252 -0.00073 -0.00326 2.64551 R31 2.56846 0.00380 0.01432 -0.00494 0.00937 2.57784 R32 2.63993 0.00000 -0.00103 0.00099 -0.00004 2.63988 R33 2.04347 0.00235 0.00130 0.00350 0.00480 2.04828 R34 2.05181 0.00019 -0.00007 0.00048 0.00040 2.05222 R35 2.67872 0.00157 0.00706 -0.00293 0.00414 2.68286 R36 2.06286 0.00005 -0.00088 0.00103 0.00016 2.06302 R37 2.07323 0.00058 -0.00078 0.00194 0.00116 2.07439 R38 2.07337 0.00058 -0.00079 0.00196 0.00117 2.07454 R39 1.83327 -0.00001 0.00001 -0.00001 -0.00001 1.83327 R40 1.83745 -0.00000 0.00001 -0.00001 -0.00000 1.83745 R41 1.83716 0.00002 -0.00000 0.00003 0.00003 1.83719 A1 1.92116 -0.00000 0.00001 -0.00005 -0.00004 1.92112 A2 1.89668 -0.00001 0.00003 -0.00011 -0.00007 1.89660 A3 1.96968 -0.00000 -0.00001 -0.00002 -0.00003 1.96965 A4 1.89333 0.00001 -0.00010 0.00021 0.00010 1.89344 A5 1.92936 -0.00000 0.00003 -0.00006 -0.00003 1.92934 A6 1.85067 0.00000 0.00003 0.00004 0.00007 1.85074 A7 1.92467 0.00001 0.00001 0.00003 0.00004 1.92471 A8 1.89611 -0.00000 0.00001 -0.00001 0.00001 1.89611 A9 1.97604 0.00000 -0.00003 0.00003 0.00001 1.97605 A10 1.87944 0.00000 0.00001 0.00004 0.00005 1.87949 A11 1.92451 -0.00002 0.00003 -0.00012 -0.00009 1.92442 A12 1.85928 0.00000 -0.00003 0.00003 -0.00000 1.85928 A13 1.97436 0.00002 -0.00001 0.00011 0.00010 1.97446 A14 1.84758 -0.00001 -0.00002 -0.00002 -0.00004 1.84755 A15 1.92234 0.00000 -0.00000 -0.00000 -0.00000 1.92233 A16 1.96074 -0.00001 -0.00003 -0.00001 -0.00004 1.96070 A17 1.83144 -0.00000 0.00001 0.00003 0.00005 1.83148 A18 1.92895 -0.00000 0.00005 -0.00012 -0.00007 1.92888 A19 2.00526 0.00001 -0.00005 0.00012 0.00007 2.00532 A20 1.95699 -0.00001 -0.00002 -0.00001 -0.00003 1.95696 A21 1.87419 -0.00000 0.00002 -0.00001 0.00001 1.87420 A22 1.91622 -0.00000 0.00005 -0.00017 -0.00012 1.91610 A23 1.90498 0.00004 -0.00002 0.00012 0.00010 1.90508 A24 1.90144 -0.00000 -0.00002 0.00007 0.00005 1.90148 A25 1.90951 -0.00002 -0.00001 -0.00000 -0.00001 1.90950 A26 1.97599 -0.00002 0.00003 -0.00005 -0.00003 1.97596 A27 1.90863 0.00001 -0.00002 0.00000 -0.00001 1.90862 A28 1.84102 -0.00001 0.00002 0.00005 0.00007 1.84108 A29 1.90105 -0.00000 0.00001 -0.00005 -0.00004 1.90101 A30 1.92273 0.00003 0.00002 -0.00003 -0.00001 1.92272 A31 1.91334 -0.00000 -0.00006 0.00009 0.00003 1.91337 A32 1.99766 -0.00006 0.00004 -0.00036 -0.00032 1.99734 A33 1.95217 -0.00001 0.00023 -0.00038 -0.00016 1.95201 A34 1.81956 -0.00001 0.00026 -0.00041 -0.00015 1.81942 A35 1.96519 -0.00013 -0.00004 -0.00058 -0.00063 1.96457 A36 1.82140 -0.00004 0.00030 -0.00025 0.00005 1.82145 A37 1.97164 0.00010 0.00014 0.00017 0.00032 1.97196 A38 1.92177 0.00009 -0.00089 0.00151 0.00062 1.92238 A39 1.98582 -0.00007 0.00002 -0.00021 -0.00019 1.98564 A40 1.94910 0.00004 -0.00001 0.00008 0.00007 1.94917 A41 1.90253 -0.00003 0.00006 -0.00014 -0.00008 1.90245 A42 1.92573 -0.00001 0.00005 -0.00014 -0.00010 1.92564 A43 1.93498 -0.00000 -0.00001 0.00003 0.00002 1.93500 A44 1.84755 -0.00001 -0.00002 0.00010 0.00008 1.84763 A45 1.90317 0.00001 -0.00006 0.00008 0.00002 1.90319 A46 2.11630 -0.00003 -0.00083 0.00084 -0.00000 2.11630 A47 2.09759 -0.00004 -0.00090 0.00087 -0.00003 2.09756 A48 2.06637 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-0.00276 1.94604 A67 1.94892 -0.00039 -0.00251 -0.00024 -0.00275 1.94617 A68 1.90849 -0.00056 0.00365 -0.00448 -0.00082 1.90767 A69 1.90837 -0.00057 0.00367 -0.00456 -0.00087 1.90749 A70 1.91395 -0.00100 0.00291 -0.01045 -0.00755 1.90640 A71 1.88374 -0.00003 0.00004 -0.00016 -0.00012 1.88363 A72 1.85051 -0.00002 0.00005 -0.00016 -0.00010 1.85041 A73 1.84808 -0.00002 0.00009 -0.00017 -0.00007 1.84801 D1 -0.87524 -0.00001 0.00010 -0.00014 -0.00003 -0.87528 D2 1.18072 -0.00000 0.00012 -0.00007 0.00005 1.18077 D3 -3.04078 0.00000 0.00008 -0.00003 0.00006 -3.04072 D4 1.19588 -0.00000 0.00000 0.00002 0.00003 1.19591 D5 -3.03134 0.00000 0.00002 0.00009 0.00011 -3.03123 D6 -0.96965 0.00001 -0.00002 0.00014 0.00012 -0.96954 D7 -3.03981 -0.00000 0.00006 -0.00001 0.00005 -3.03976 D8 -0.98384 0.00000 0.00008 0.00005 0.00013 -0.98371 D9 1.07784 0.00001 0.00004 0.00010 0.00014 1.07798 D10 0.85399 0.00002 -0.00008 0.00023 0.00015 0.85413 D11 2.97712 0.00000 -0.00006 0.00013 0.00006 2.97718 D12 -1.24969 0.00000 -0.00014 0.00027 0.00013 -1.24956 D13 -1.21919 0.00002 -0.00006 0.00026 0.00019 -1.21900 D14 0.90394 0.00001 -0.00005 0.00016 0.00011 0.90405 D15 2.96031 0.00000 -0.00012 0.00030 0.00018 2.96049 D16 3.04173 0.00001 -0.00006 0.00012 0.00006 3.04179 D17 -1.11832 -0.00000 -0.00005 0.00003 -0.00002 -1.11834 D18 0.93805 -0.00001 -0.00012 0.00016 0.00005 0.93810 D19 1.20405 0.00006 -0.00051 0.00239 0.00189 1.20594 D20 -0.95599 0.00006 -0.00054 0.00251 0.00198 -0.95401 D21 -3.00469 0.00005 -0.00045 0.00228 0.00183 -3.00287 D22 0.95413 -0.00000 -0.00001 -0.00012 -0.00013 0.95400 D23 -1.20023 0.00000 0.00005 -0.00016 -0.00011 -1.20034 D24 2.99738 0.00001 0.00000 -0.00001 -0.00001 2.99737 D25 -1.11208 -0.00001 -0.00003 -0.00016 -0.00018 -1.11227 D26 3.01675 -0.00000 0.00003 -0.00020 -0.00017 3.01657 D27 0.93117 0.00001 -0.00002 -0.00005 -0.00007 0.93110 D28 -3.13408 -0.00000 -0.00002 -0.00014 -0.00016 -3.13424 D29 0.99475 0.00000 0.00004 -0.00019 -0.00015 0.99460 D30 -1.09083 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-0.00001 0.00001 -0.00006 -0.00004 -0.88344 D49 1.25908 -0.00001 -0.00001 -0.00017 -0.00018 1.25890 D50 -0.86830 -0.00000 -0.00002 -0.00010 -0.00012 -0.86842 D51 -2.96748 -0.00001 0.00004 -0.00017 -0.00012 -2.96761 D52 -1.23287 -0.00001 0.00010 -0.00034 -0.00025 -1.23312 D53 2.90635 -0.00001 0.00008 -0.00034 -0.00026 2.90609 D54 0.81690 0.00000 0.00009 -0.00026 -0.00017 0.81673 D55 0.89240 -0.00000 0.00008 -0.00029 -0.00022 0.89218 D56 -1.25157 -0.00000 0.00006 -0.00028 -0.00022 -1.25179 D57 2.94217 0.00001 0.00007 -0.00020 -0.00014 2.94203 D58 2.97148 0.00001 0.00003 -0.00013 -0.00010 2.97138 D59 0.82751 0.00000 0.00001 -0.00013 -0.00011 0.82740 D60 -1.26193 0.00002 0.00003 -0.00005 -0.00002 -1.26196 D61 3.08872 0.00001 -0.00020 0.00066 0.00046 3.08918 D62 0.95050 0.00002 -0.00026 0.00072 0.00046 0.95096 D63 -1.14126 0.00002 -0.00024 0.00074 0.00050 -1.14076 D64 -0.97928 -0.00004 0.00033 -0.00104 -0.00072 -0.98000 D65 -2.93721 0.00001 -0.00026 -0.00037 -0.00063 -2.93784 D66 1.26314 -0.00002 0.00068 -0.00162 -0.00095 1.26220 D67 0.96706 0.00001 -0.00022 0.00068 0.00046 0.96752 D68 2.92384 -0.00002 0.00034 -0.00010 0.00025 2.92409 D69 -1.27194 0.00012 -0.00047 0.00167 0.00119 -1.27075 D70 0.43859 0.00001 -0.00114 0.00065 -0.00049 0.43809 D71 -2.78647 0.00002 -0.00016 0.00104 0.00088 -2.78559 D72 2.67080 -0.00003 -0.00074 -0.00024 -0.00098 2.66982 D73 -0.55425 -0.00002 0.00024 0.00015 0.00039 -0.55386 D74 -1.58378 0.00004 -0.00087 0.00054 -0.00032 -1.58410 D75 1.47435 0.00005 0.00012 0.00093 0.00105 1.47541 D76 -0.94812 0.00002 0.00007 -0.00001 0.00007 -0.94806 D77 1.17723 0.00001 0.00013 -0.00011 0.00002 1.17724 D78 -3.04443 0.00002 0.00004 0.00006 0.00010 -3.04434 D79 3.07230 -0.00000 0.00051 0.00011 0.00063 3.07293 D80 -0.08021 -0.00000 0.00054 0.00014 0.00068 -0.07953 D81 0.01272 -0.00001 -0.00033 -0.00039 -0.00072 0.01200 D82 -3.13979 -0.00001 -0.00031 -0.00036 -0.00067 -3.14046 D83 -3.07139 -0.00001 -0.00055 -0.00026 -0.00081 -3.07220 D84 0.06873 -0.00000 -0.00059 -0.00020 -0.00079 0.06795 D85 -0.01090 -0.00000 0.00029 0.00023 0.00052 -0.01038 D86 3.12923 0.00000 0.00025 0.00029 0.00055 3.12977 D87 -0.00775 0.00001 0.00028 0.00019 0.00047 -0.00728 D88 3.13379 0.00000 0.00015 0.00010 0.00025 3.13404 D89 -3.13842 0.00000 0.00025 0.00016 0.00042 -3.13800 D90 0.00312 0.00000 0.00012 0.00008 0.00020 0.00331 D91 0.00065 0.00000 -0.00014 0.00012 -0.00002 0.00063 D92 -3.14123 0.00000 0.00006 -0.00002 0.00003 -3.14120 D93 -3.14089 0.00000 -0.00002 0.00021 0.00019 -3.14070 D94 0.00042 0.00000 0.00018 0.00006 0.00024 0.00066 D95 0.00117 -0.00000 0.00008 -0.00023 -0.00015 0.00102 D96 -3.13917 -0.00000 -0.00001 -0.00011 -0.00012 -3.13929 D97 -3.14010 -0.00000 -0.00014 -0.00007 -0.00021 -3.14031 D98 0.00274 -0.00000 -0.00023 0.00005 -0.00018 0.00256 D99 3.13627 0.00001 0.00066 0.00369 0.00435 3.14062 D100 -0.00563 0.00001 0.00087 0.00353 0.00441 -0.00122 D101 0.00408 0.00000 -0.00016 0.00006 -0.00010 0.00398 D102 -3.13603 -0.00000 -0.00013 -0.00000 -0.00013 -3.13617 D103 -3.13873 -0.00000 -0.00008 -0.00006 -0.00014 -3.13887 D104 0.00434 -0.00000 -0.00004 -0.00012 -0.00017 0.00417 D105 -3.13999 0.00000 -0.00039 -0.00087 -0.00126 -3.14125 D106 -1.07330 0.00094 -0.00048 0.00616 0.00566 -1.06764 D107 1.07660 -0.00093 -0.00034 -0.00781 -0.00813 1.06847 Item Value Threshold Converged? Maximum Force 0.008461 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.126343 0.001800 NO RMS Displacement 0.018845 0.001200 NO Predicted change in Energy=-3.150505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006431 0.011684 -0.031213 2 6 0 -0.008509 0.002485 1.509699 3 6 0 1.428010 -0.000008 2.056323 4 8 0 2.210431 1.059273 1.559497 5 6 0 2.310088 1.117176 0.132773 6 6 0 0.934323 1.121599 -0.542194 7 1 0 1.069472 1.012521 -1.627466 8 8 0 0.249468 2.353142 -0.262533 9 6 0 0.980003 3.522039 -0.603263 10 8 0 2.242160 3.557266 0.032158 11 6 0 3.045325 2.406467 -0.220873 12 1 0 3.350880 2.366412 -1.276647 13 1 0 3.934669 2.519830 0.403607 14 1 0 0.417989 4.336638 -0.135955 15 6 0 1.065817 3.740398 -2.113036 16 6 0 0.098229 3.213707 -2.980443 17 6 0 0.138834 3.484854 -4.343351 18 6 0 1.150023 4.301320 -4.870381 19 6 0 2.118673 4.840982 -4.015792 20 6 0 2.064797 4.557180 -2.649019 21 1 0 2.813637 4.980342 -1.986042 22 1 0 2.909691 5.476705 -4.396565 23 8 0 1.100319 4.505825 -6.218182 24 6 0 2.096277 5.324837 -6.812197 25 1 0 1.866059 5.350477 -7.879040 26 1 0 2.069481 6.346097 -6.410574 27 1 0 3.100647 4.905820 -6.667874 28 1 0 -0.603756 3.073797 -5.019354 29 1 0 -0.687135 2.577555 -2.583399 30 1 0 2.885615 0.255636 -0.235386 31 8 0 1.968160 -1.273349 1.723927 32 1 0 2.811322 -1.371806 2.193524 33 1 0 1.418504 0.141387 3.143056 34 1 0 -0.496111 0.917536 1.860275 35 8 0 -0.741266 -1.077544 2.053635 36 1 0 -0.201516 -1.871821 1.901213 37 1 0 0.390417 -0.951950 -0.383958 38 8 0 -1.285834 0.146945 -0.592671 39 1 0 -1.572301 1.052677 -0.385893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541012 0.000000 3 C 2.525635 1.537008 0.000000 4 O 2.912974 2.458247 1.407513 0.000000 5 C 2.560438 2.917936 2.392949 1.431372 0.000000 6 C 1.534274 2.520240 2.872980 2.459561 1.532426 7 H 2.163274 3.467567 3.837195 3.385367 2.156044 8 O 2.365376 2.955155 3.507615 2.973091 2.435166 9 C 3.687503 4.222443 4.436093 3.500957 2.845038 10 O 4.192094 4.459271 4.173041 2.928095 2.443107 11 C 3.873736 4.254398 3.686793 2.383631 1.525749 12 H 4.275651 4.963604 4.517307 3.324598 2.151814 13 H 4.680911 4.807195 3.919744 2.538170 2.163343 14 H 4.345754 4.655637 4.963136 4.102260 3.743954 15 C 4.399954 5.315108 5.612965 4.688931 3.670581 16 C 4.354232 5.521296 6.120890 5.451059 4.356590 17 C 5.538499 6.812253 7.400139 6.709588 5.509622 18 C 6.567064 7.779948 8.158304 7.278645 6.042853 19 C 6.607613 7.646372 7.796331 6.737477 5.577989 20 C 5.634831 6.506826 6.581315 5.474320 4.430820 21 H 6.032356 6.705503 6.562359 5.320666 4.434748 22 H 7.573089 8.565449 8.592411 7.448312 6.315055 23 O 7.724796 9.012752 9.427477 8.579240 7.299391 24 C 8.864468 10.100074 10.365866 9.396453 8.122976 25 H 9.672089 10.966468 11.292963 10.373958 9.072329 26 H 9.223731 10.358097 10.600607 9.565167 8.379433 27 H 8.807497 10.029070 10.147732 9.125681 7.824808 28 H 5.884761 7.239876 7.977566 7.433656 6.234041 29 H 3.684885 4.883130 5.713553 5.278699 4.300424 30 H 2.896706 3.389006 2.727984 2.079257 1.099556 31 O 2.929199 2.362386 1.422550 2.350927 2.891937 32 H 3.838088 3.210568 1.953000 2.583255 3.270009 33 H 3.476601 2.173365 1.095934 1.994323 3.287688 34 H 2.156582 1.094521 2.140692 2.726890 3.301344 35 O 2.468210 1.413952 2.422158 3.677318 4.221050 36 H 2.706493 1.924464 2.486584 3.811243 4.285982 37 H 1.095657 2.157782 2.817404 3.336838 2.869396 38 O 1.415443 2.464221 3.795222 4.205715 3.794505 39 H 1.924022 2.672380 4.009293 4.253663 3.917412 6 7 8 9 10 6 C 0.000000 7 H 1.099081 0.000000 8 O 1.436641 2.081517 0.000000 9 C 2.401651 2.711951 1.419894 0.000000 10 O 2.823613 3.256575 2.346823 1.413521 0.000000 11 C 2.492080 2.797425 2.796675 2.378292 1.425986 12 H 2.815800 2.675990 3.263029 2.722127 2.088148 13 H 3.442625 3.821858 3.748631 3.278454 2.019613 14 H 3.281480 3.701188 1.994662 1.094444 1.990800 15 C 3.056624 2.770759 2.452604 1.527893 2.453401 16 C 3.319794 2.760268 2.854905 2.554130 3.713521 17 C 4.546050 3.788740 4.236282 3.833693 4.855337 18 C 5.374976 4.619436 5.083175 4.341023 5.077526 19 C 5.225168 4.632714 4.875472 3.831649 4.248420 20 C 4.185679 3.820845 3.721360 2.536417 2.867054 21 H 4.528401 4.349057 4.055567 2.720466 2.534731 22 H 6.142085 5.566261 5.824401 4.683327 4.872723 23 O 6.610399 5.768777 6.389659 5.701721 6.424197 24 C 7.637427 6.821424 7.425616 6.561021 7.070416 25 H 8.519440 7.650790 8.343175 7.554152 8.120598 26 H 7.938631 7.233614 7.553446 6.548826 7.022549 27 H 7.519126 6.684996 7.461487 6.572023 6.888108 28 H 5.120716 4.307372 4.886173 4.712862 5.818140 29 H 2.985876 2.539450 2.512769 2.755420 4.047436 30 H 2.156748 2.410216 3.368908 3.799484 3.374370 31 O 3.455416 4.155079 4.477875 5.421072 5.125622 32 H 4.150222 4.828978 5.144954 5.926674 5.412134 33 H 3.843997 4.861952 4.225700 5.065175 4.693008 34 H 2.803505 3.824188 2.668927 3.877031 4.219990 35 O 3.792381 4.604090 4.256265 5.583729 5.871001 36 H 4.027521 4.731428 4.768175 6.063177 6.240185 37 H 2.149529 2.422101 3.310324 4.517995 4.892354 38 O 2.425200 2.714311 2.708034 4.065143 4.946457 39 H 2.512438 2.919260 2.241711 3.557984 4.582340 11 12 13 14 15 11 C 0.000000 12 H 1.099831 0.000000 13 H 1.092594 1.785386 0.000000 14 H 3.261236 3.712791 3.994867 0.000000 15 C 3.045998 2.794440 4.006693 2.164262 0.000000 16 C 4.117309 3.768364 5.162513 3.074790 1.402151 17 C 5.158045 4.579610 6.154125 4.301818 2.428766 18 C 5.366616 4.637086 6.224381 4.790815 2.815080 19 C 4.602929 3.891625 5.311937 4.266125 2.437267 20 C 3.388642 2.887365 4.118949 3.012658 1.397273 21 H 3.129590 2.761250 3.608498 3.094560 2.146732 22 H 5.184705 4.427466 5.730213 5.065681 3.410152 23 O 6.645153 5.836169 7.471667 6.122718 4.176038 24 C 7.270703 6.400673 7.957109 6.954523 5.065018 25 H 8.288871 7.396007 8.994107 7.942300 6.039830 26 H 7.401713 6.620958 8.034446 6.792363 5.125021 27 H 6.914742 5.964607 7.509620 7.084249 5.123016 28 H 6.065191 5.490664 7.093144 5.146485 3.417385 29 H 4.420640 4.249441 5.503328 3.210242 2.155525 30 H 2.156801 2.399181 2.575927 4.770078 4.356696 31 O 4.299253 4.915611 4.471981 6.110168 6.377631 32 H 4.489924 5.129082 4.428379 6.613687 6.908537 33 H 4.369571 5.312118 4.415050 5.417848 6.379951 34 H 4.369194 5.170964 4.931637 4.063346 5.118142 35 O 5.625831 6.300577 6.126015 5.954120 6.621122 36 H 5.774857 6.378161 6.215904 6.563445 7.015507 37 H 4.284168 4.535721 5.023469 5.294471 5.046188 38 O 4.899245 5.185843 5.820379 4.545891 4.555730 39 H 4.814815 5.172722 5.753483 3.848132 4.143252 16 17 18 19 20 16 C 0.000000 17 C 1.390211 0.000000 18 C 2.420958 1.402456 0.000000 19 C 2.793236 2.422012 1.399943 0.000000 20 C 2.404611 2.780284 2.415931 1.396966 0.000000 21 H 3.388697 3.866259 3.398248 2.149949 1.085985 22 H 3.876968 3.412909 2.168516 1.083901 2.147856 23 O 3.627217 2.341330 1.364133 2.449468 3.697537 24 C 4.809511 3.648605 2.390320 2.838044 4.233478 25 H 5.629144 4.354877 3.265802 3.904879 5.293575 26 H 5.046137 4.023372 2.720057 2.828917 4.165278 27 H 5.047268 4.024288 2.720540 2.828784 4.164820 28 H 2.160906 1.085075 2.145868 3.397308 3.865241 29 H 1.085878 2.145424 3.402470 3.879099 3.390627 30 H 4.904594 5.903222 6.392419 5.992084 5.000265 31 O 6.764718 7.924569 8.673592 8.387615 7.288832 32 H 7.426826 8.570885 9.211028 8.811022 7.691580 33 H 6.977071 8.298350 9.032846 8.592179 7.311981 34 H 5.390566 6.743831 7.711128 7.533837 6.335535 35 O 6.667947 7.906420 8.969456 8.946851 7.857420 36 H 7.055707 8.234342 9.262225 9.244239 8.195904 37 H 4.917297 5.951917 6.949953 7.052315 6.187452 38 O 4.125786 5.219091 6.441353 6.733677 5.908085 39 H 3.767281 4.950246 6.170524 6.414882 5.534597 21 22 23 24 25 21 H 0.000000 22 H 2.462970 0.000000 23 O 4.590384 2.744945 0.000000 24 C 4.891324 2.553426 1.419707 0.000000 25 H 5.980161 3.637682 2.014509 1.091701 0.000000 26 H 4.689940 2.349048 2.088754 1.097721 1.785786 27 H 4.691213 2.349728 2.088907 1.097800 1.785735 28 H 4.951209 4.301877 2.528194 3.946092 4.411469 29 H 4.287846 4.962842 4.486074 5.760006 6.500131 30 H 5.039129 6.676492 7.552829 8.341120 9.242421 31 O 7.320339 9.160248 9.860481 10.789712 11.666297 32 H 7.603852 9.504791 10.403406 11.245413 12.146570 33 H 7.188152 9.356022 10.333554 11.244314 12.199243 34 H 6.500383 8.457752 8.982532 10.067599 10.958334 35 O 8.102734 9.894076 10.148319 11.298013 12.115099 36 H 8.435285 10.165749 10.406426 11.532357 12.332469 37 H 6.605358 7.985948 8.020563 9.144959 9.903250 38 O 6.489134 7.776784 7.505992 8.771073 9.492225 39 H 6.101104 7.466308 7.285789 8.544424 9.297346 26 27 28 29 30 26 H 0.000000 27 H 1.789946 0.000000 28 H 4.448555 4.449329 0.000000 29 H 6.037227 6.037470 2.487385 0.000000 30 H 8.711644 7.940236 6.557751 4.865081 0.000000 31 O 11.146136 10.482700 8.425217 6.358704 2.649232 32 H 11.582179 10.863548 9.135193 7.117278 2.924669 33 H 11.410261 11.035569 8.905813 6.569697 3.685016 34 H 10.220494 10.078314 7.210433 4.747462 4.033111 35 O 11.604033 11.252807 8.202421 5.904639 4.491242 36 H 11.907032 11.413587 8.515585 6.335970 4.315265 37 H 9.612536 9.008131 6.219479 4.296052 2.776032 38 O 9.139782 8.876722 5.350440 3.198328 4.188132 39 H 8.807931 8.726193 5.147035 2.817411 4.531109 31 32 33 34 35 31 O 0.000000 32 H 0.970123 0.000000 33 H 2.077866 2.265239 0.000000 34 H 3.300182 4.036243 2.431806 0.000000 35 O 2.736427 3.567498 2.708733 2.019364 0.000000 36 H 2.257674 3.068006 2.866992 2.805169 0.972337 37 H 2.652499 3.560965 3.833037 3.052456 2.690416 38 O 4.239379 5.182294 4.611847 2.689688 2.966288 39 H 4.732505 5.634507 4.714747 2.494338 3.343614 36 37 38 39 36 H 0.000000 37 H 2.533486 0.000000 38 O 3.386830 2.015179 0.000000 39 H 3.957600 2.805494 0.972199 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337354 1.304422 0.369258 2 6 0 3.578111 0.741441 -0.350666 3 6 0 3.892417 -0.674468 0.158063 4 8 0 2.798832 -1.554511 0.054679 5 6 0 1.613292 -1.124598 0.731803 6 6 0 1.189779 0.287570 0.313773 7 1 0 0.373542 0.623375 0.968732 8 8 0 0.743551 0.286895 -1.051810 9 6 0 -0.285469 -0.650168 -1.333109 10 8 0 0.092760 -1.966898 -0.984964 11 6 0 0.502181 -2.107022 0.373776 12 1 0 -0.346152 -1.952525 1.056484 13 1 0 0.857770 -3.135261 0.473981 14 1 0 -0.345048 -0.664782 -2.425833 15 6 0 -1.631390 -0.239010 -0.738209 16 6 0 -1.929802 1.105297 -0.473987 17 6 0 -3.185457 1.479105 -0.008921 18 6 0 -4.179247 0.510772 0.195025 19 6 0 -3.898878 -0.834596 -0.071841 20 6 0 -2.631475 -1.193803 -0.536788 21 1 0 -2.416408 -2.237035 -0.748397 22 1 0 -4.649296 -1.602788 0.075110 23 8 0 -5.375461 0.980663 0.652337 24 6 0 -6.423079 0.049371 0.877636 25 1 0 -7.272611 0.634613 1.234847 26 1 0 -6.704260 -0.471304 -0.046931 27 1 0 -6.146558 -0.690893 1.639679 28 1 0 -3.418672 2.517312 0.203506 29 1 0 -1.166591 1.862771 -0.625223 30 1 0 1.778911 -1.140608 1.818696 31 8 0 4.333765 -0.515885 1.501086 32 1 0 4.694848 -1.365595 1.798995 33 1 0 4.679749 -1.129192 -0.453824 34 1 0 3.359058 0.669354 -1.420618 35 8 0 4.717400 1.569866 -0.228219 36 1 0 5.019043 1.477108 0.691480 37 1 0 2.592470 1.483368 1.419667 38 8 0 1.919953 2.553249 -0.150053 39 1 0 1.573772 2.369167 -1.039685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7772942 0.1501832 0.1367302 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1818.2178419860 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 4.17D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556757/Gau-31455.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.003256 0.000004 0.000455 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1070.83179306 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030055 -0.000018425 -0.000009033 2 6 0.000009119 0.000008659 -0.000008584 3 6 0.000002780 0.000101742 -0.000013610 4 8 -0.000003149 -0.000059402 0.000054030 5 6 0.000005377 -0.000017675 -0.000045036 6 6 -0.000038646 0.000054122 0.000023895 7 1 0.000014727 -0.000013585 0.000002651 8 8 -0.000069150 -0.000191292 0.000074970 9 6 0.000001349 0.000246691 -0.000427134 10 8 0.000088011 -0.000024852 0.000106344 11 6 -0.000028398 0.000062368 -0.000013146 12 1 0.000006892 -0.000012922 0.000009500 13 1 0.000000634 -0.000008738 0.000005581 14 1 0.000006701 -0.000035502 0.000034342 15 6 0.000961234 0.000500915 0.000495415 16 6 -0.000458663 0.000031501 -0.001437970 17 6 -0.000016102 -0.000322969 0.001811258 18 6 -0.000251109 -0.000058475 -0.000599778 19 6 -0.000258459 -0.000273360 0.000321928 20 6 -0.000272511 -0.000243359 0.000337049 21 1 0.000087966 0.000074292 -0.000025359 22 1 0.000074805 0.000060030 -0.000058968 23 8 0.000423187 0.000359314 -0.000634648 24 6 -0.000622976 -0.000446766 0.000291110 25 1 -0.000013766 -0.000032513 0.000178965 26 1 0.000160176 0.000197985 -0.000027511 27 1 0.000230999 0.000086023 -0.000025443 28 1 -0.000079063 0.000001543 -0.000364801 29 1 0.000032225 0.000027367 -0.000061135 30 1 0.000002051 0.000002117 0.000005290 31 8 0.000005543 -0.000053238 -0.000000329 32 1 0.000008078 0.000010599 -0.000009910 33 1 -0.000009289 -0.000006912 0.000003020 34 1 -0.000000560 -0.000005516 -0.000002233 35 8 -0.000014506 -0.000016691 0.000012279 36 1 0.000001854 -0.000000853 -0.000001470 37 1 0.000013020 0.000009215 -0.000011205 38 8 -0.000056186 -0.000022732 0.000047988 39 1 0.000025751 0.000031290 -0.000038312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001811258 RMS 0.000293459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000956788 RMS 0.000131097 Search for a local minimum. Step number 4 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.40D-04 DEPred=-3.15D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.55D-02 DXNew= 8.4853D-01 1.3647D-01 Trust test= 1.08D+00 RLast= 4.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.00369 0.00509 0.00664 Eigenvalues --- 0.01102 0.01395 0.01395 0.01486 0.01492 Eigenvalues --- 0.01509 0.01820 0.02076 0.02095 0.02114 Eigenvalues --- 0.02120 0.02133 0.02142 0.02144 0.02145 Eigenvalues --- 0.03037 0.03141 0.03828 0.04363 0.04669 Eigenvalues --- 0.04806 0.04895 0.05281 0.05307 0.05727 Eigenvalues --- 0.06167 0.06615 0.06734 0.06900 0.07057 Eigenvalues --- 0.07242 0.07743 0.08342 0.08841 0.09157 Eigenvalues --- 0.09803 0.10165 0.10254 0.11186 0.11493 Eigenvalues --- 0.11777 0.12711 0.15133 0.15263 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16071 0.16753 0.16899 0.17317 Eigenvalues --- 0.18678 0.19079 0.19721 0.21061 0.21862 Eigenvalues --- 0.22471 0.23253 0.24908 0.25331 0.25987 Eigenvalues --- 0.27745 0.28330 0.28501 0.29101 0.29398 Eigenvalues --- 0.30550 0.32465 0.33692 0.33736 0.33780 Eigenvalues --- 0.34141 0.34171 0.34293 0.34310 0.34525 Eigenvalues --- 0.34741 0.34772 0.34813 0.35133 0.35259 Eigenvalues --- 0.35285 0.35537 0.36805 0.37838 0.39361 Eigenvalues --- 0.40684 0.40960 0.41986 0.42050 0.42096 Eigenvalues --- 0.42691 0.43148 0.43302 0.43403 0.44702 Eigenvalues --- 0.46166 0.46622 0.48164 0.52900 0.52934 Eigenvalues --- 0.53348 RFO step: Lambda=-1.30793928D-05 EMin= 3.68902897D-03 Quartic linear search produced a step of 0.04960. Iteration 1 RMS(Cart)= 0.00426617 RMS(Int)= 0.00001073 Iteration 2 RMS(Cart)= 0.00001493 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91209 -0.00000 -0.00000 -0.00001 -0.00001 2.91208 R2 2.89936 -0.00000 0.00000 -0.00001 -0.00000 2.89935 R3 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 R4 2.67480 0.00002 0.00000 0.00006 0.00006 2.67486 R5 2.90452 -0.00001 -0.00000 -0.00001 -0.00001 2.90451 R6 2.06835 -0.00001 -0.00000 -0.00002 -0.00002 2.06833 R7 2.67198 0.00002 0.00000 0.00006 0.00006 2.67204 R8 2.65981 -0.00004 -0.00001 -0.00011 -0.00011 2.65970 R9 2.68823 0.00004 0.00001 0.00011 0.00012 2.68835 R10 2.07102 0.00000 0.00000 0.00001 0.00001 2.07102 R11 2.70490 0.00004 0.00001 0.00009 0.00010 2.70500 R12 2.89587 0.00001 0.00000 0.00002 0.00002 2.89589 R13 2.88325 0.00002 0.00001 0.00007 0.00008 2.88333 R14 2.07786 -0.00000 0.00000 -0.00001 -0.00001 2.07785 R15 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 R16 2.71486 -0.00003 -0.00001 -0.00007 -0.00009 2.71477 R17 2.68321 0.00019 0.00002 0.00048 0.00049 2.68370 R18 2.67117 0.00011 0.00002 0.00027 0.00029 2.67146 R19 2.06820 -0.00002 -0.00000 -0.00004 -0.00005 2.06815 R20 2.88730 -0.00020 -0.00007 -0.00070 -0.00076 2.88654 R21 2.69472 -0.00003 -0.00001 -0.00006 -0.00007 2.69465 R22 2.07838 -0.00001 -0.00000 -0.00002 -0.00002 2.07836 R23 2.06470 0.00000 0.00000 0.00001 0.00001 2.06471 R24 2.64968 0.00084 0.00013 0.00184 0.00197 2.65165 R25 2.64046 -0.00058 -0.00002 -0.00135 -0.00137 2.63909 R26 2.62712 -0.00096 -0.00013 -0.00214 -0.00227 2.62484 R27 2.05201 -0.00006 0.00002 -0.00019 -0.00017 2.05184 R28 2.65026 0.00019 0.00038 0.00031 0.00068 2.65094 R29 2.05049 0.00028 0.00003 0.00081 0.00084 2.05133 R30 2.64551 0.00017 -0.00016 0.00060 0.00044 2.64595 R31 2.57784 0.00023 0.00046 -0.00009 0.00037 2.57821 R32 2.63988 -0.00001 -0.00000 0.00002 0.00002 2.63991 R33 2.04828 0.00011 0.00024 0.00011 0.00035 2.04862 R34 2.05222 0.00007 0.00002 0.00021 0.00023 2.05245 R35 2.68286 -0.00046 0.00021 -0.00191 -0.00170 2.68116 R36 2.06302 -0.00017 0.00001 -0.00050 -0.00049 2.06252 R37 2.07439 0.00017 0.00006 0.00051 0.00056 2.07496 R38 2.07454 0.00018 0.00006 0.00052 0.00058 2.07512 R39 1.83327 0.00000 -0.00000 0.00000 0.00000 1.83327 R40 1.83745 0.00000 -0.00000 0.00000 0.00000 1.83745 R41 1.83719 0.00001 0.00000 0.00002 0.00003 1.83722 A1 1.92112 0.00000 -0.00000 -0.00001 -0.00001 1.92111 A2 1.89660 0.00000 -0.00000 0.00006 0.00005 1.89666 A3 1.96965 -0.00001 -0.00000 -0.00012 -0.00012 1.96952 A4 1.89344 -0.00000 0.00001 0.00002 0.00002 1.89346 A5 1.92934 -0.00000 -0.00000 -0.00008 -0.00008 1.92926 A6 1.85074 0.00001 0.00000 0.00015 0.00015 1.85089 A7 1.92471 -0.00000 0.00000 0.00003 0.00003 1.92474 A8 1.89611 0.00000 0.00000 -0.00001 -0.00001 1.89610 A9 1.97605 0.00000 0.00000 -0.00001 -0.00001 1.97604 A10 1.87949 0.00000 0.00000 0.00002 0.00002 1.87951 A11 1.92442 0.00000 -0.00000 -0.00001 -0.00002 1.92440 A12 1.85928 -0.00000 -0.00000 -0.00002 -0.00002 1.85926 A13 1.97446 0.00001 0.00000 0.00011 0.00012 1.97458 A14 1.84755 -0.00001 -0.00000 -0.00004 -0.00004 1.84751 A15 1.92233 -0.00000 -0.00000 -0.00005 -0.00005 1.92229 A16 1.96070 -0.00001 -0.00000 -0.00004 -0.00005 1.96065 A17 1.83148 0.00000 0.00000 0.00005 0.00005 1.83154 A18 1.92888 0.00000 -0.00000 -0.00004 -0.00004 1.92884 A19 2.00532 0.00000 0.00000 0.00002 0.00003 2.00535 A20 1.95696 -0.00001 -0.00000 0.00003 0.00003 1.95699 A21 1.87420 -0.00000 0.00000 0.00003 0.00003 1.87422 A22 1.91610 -0.00000 -0.00001 -0.00008 -0.00009 1.91601 A23 1.90508 0.00002 0.00001 0.00001 0.00001 1.90509 A24 1.90148 0.00000 0.00000 0.00003 0.00003 1.90152 A25 1.90950 -0.00000 -0.00000 -0.00001 -0.00001 1.90949 A26 1.97596 -0.00000 -0.00000 0.00006 0.00005 1.97602 A27 1.90862 -0.00000 -0.00000 -0.00007 -0.00007 1.90854 A28 1.84108 -0.00000 0.00000 -0.00001 -0.00000 1.84108 A29 1.90101 -0.00000 -0.00000 -0.00015 -0.00016 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0.00192 0.00178 1.94782 A67 1.94617 0.00022 -0.00014 0.00172 0.00158 1.94775 A68 1.90767 -0.00006 -0.00004 -0.00063 -0.00067 1.90700 A69 1.90749 -0.00004 -0.00004 -0.00049 -0.00053 1.90696 A70 1.90640 -0.00020 -0.00037 -0.00094 -0.00132 1.90508 A71 1.88363 -0.00001 -0.00001 -0.00006 -0.00007 1.88356 A72 1.85041 -0.00000 -0.00001 -0.00002 -0.00002 1.85039 A73 1.84801 -0.00002 -0.00000 -0.00011 -0.00011 1.84790 D1 -0.87528 0.00000 -0.00000 0.00007 0.00007 -0.87521 D2 1.18077 0.00000 0.00000 0.00011 0.00011 1.18088 D3 -3.04072 -0.00000 0.00000 0.00007 0.00008 -3.04065 D4 1.19591 -0.00000 0.00000 0.00012 0.00013 1.19603 D5 -3.03123 -0.00000 0.00001 0.00016 0.00017 -3.03106 D6 -0.96954 -0.00000 0.00001 0.00012 0.00013 -0.96941 D7 -3.03976 0.00001 0.00000 0.00027 0.00027 -3.03948 D8 -0.98371 0.00001 0.00001 0.00031 0.00031 -0.98339 D9 1.07798 0.00001 0.00001 0.00027 0.00028 1.07826 D10 0.85413 0.00001 0.00001 -0.00005 -0.00005 0.85409 D11 2.97718 0.00000 0.00000 -0.00027 -0.00026 2.97692 D12 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-1.09087 0.00000 -0.00000 0.00003 0.00002 -1.09085 D31 1.26484 -0.00000 -0.00000 -0.00001 -0.00001 1.26483 D32 -0.90076 0.00000 -0.00000 -0.00003 -0.00003 -0.90079 D33 -2.93537 -0.00000 -0.00000 -0.00004 -0.00004 -2.93541 D34 -0.99409 0.00001 0.00001 0.00018 0.00019 -0.99390 D35 1.09654 0.00001 0.00001 0.00018 0.00019 1.09673 D36 -3.09018 0.00000 0.00001 0.00014 0.00015 -3.09003 D37 -2.96197 -0.00000 -0.00002 -0.00060 -0.00062 -2.96259 D38 1.15822 -0.00001 -0.00003 -0.00069 -0.00071 1.15751 D39 -0.88081 -0.00001 -0.00002 -0.00070 -0.00072 -0.88153 D40 0.93351 -0.00001 -0.00001 -0.00021 -0.00022 0.93329 D41 3.02607 0.00001 -0.00000 -0.00017 -0.00017 3.02591 D42 -1.18266 -0.00000 -0.00001 -0.00021 -0.00022 -1.18288 D43 -0.86567 0.00000 -0.00000 0.00012 0.00012 -0.86555 D44 -2.99298 0.00001 0.00000 0.00028 0.00029 -2.99270 D45 1.19101 0.00000 0.00000 0.00019 0.00019 1.19120 D46 -2.94012 0.00000 -0.00001 0.00006 0.00006 -2.94006 D47 1.21575 0.00001 -0.00000 0.00023 0.00022 1.21598 D48 -0.88344 0.00000 -0.00000 0.00013 0.00013 -0.88331 D49 1.25890 -0.00000 -0.00001 0.00005 0.00005 1.25894 D50 -0.86842 0.00000 -0.00001 0.00022 0.00021 -0.86820 D51 -2.96761 -0.00001 -0.00001 0.00013 0.00012 -2.96749 D52 -1.23312 -0.00000 -0.00001 -0.00032 -0.00033 -1.23345 D53 2.90609 -0.00001 -0.00001 -0.00052 -0.00054 2.90556 D54 0.81673 -0.00000 -0.00001 -0.00034 -0.00035 0.81638 D55 0.89218 -0.00000 -0.00001 -0.00026 -0.00027 0.89191 D56 -1.25179 -0.00002 -0.00001 -0.00046 -0.00047 -1.25227 D57 2.94203 -0.00000 -0.00001 -0.00028 -0.00029 2.94174 D58 2.97138 0.00001 -0.00001 -0.00023 -0.00023 2.97114 D59 0.82740 -0.00001 -0.00001 -0.00043 -0.00044 0.82697 D60 -1.26196 0.00001 -0.00000 -0.00025 -0.00025 -1.26221 D61 3.08918 0.00002 0.00002 0.00031 0.00033 3.08951 D62 0.95096 0.00002 0.00002 0.00021 0.00023 0.95119 D63 -1.14076 0.00002 0.00002 0.00028 0.00031 -1.14046 D64 -0.98000 -0.00003 -0.00004 -0.00021 -0.00025 -0.98024 D65 -2.93784 0.00004 -0.00003 0.00048 0.00045 -2.93739 D66 1.26220 0.00003 -0.00005 0.00031 0.00026 1.26246 D67 0.96752 0.00001 0.00002 0.00008 0.00010 0.96762 D68 2.92409 -0.00003 0.00001 -0.00056 -0.00054 2.92354 D69 -1.27075 0.00001 0.00006 -0.00019 -0.00013 -1.27088 D70 0.43809 0.00003 -0.00002 0.00431 0.00428 0.44237 D71 -2.78559 0.00001 0.00004 0.00271 0.00276 -2.78283 D72 2.66982 0.00001 -0.00005 0.00438 0.00433 2.67415 D73 -0.55386 -0.00001 0.00002 0.00279 0.00281 -0.55105 D74 -1.58410 0.00003 -0.00002 0.00443 0.00441 -1.57969 D75 1.47541 0.00001 0.00005 0.00284 0.00289 1.47830 D76 -0.94806 -0.00002 0.00000 0.00003 0.00003 -0.94803 D77 1.17724 -0.00001 0.00000 0.00012 0.00012 1.17737 D78 -3.04434 -0.00000 0.00000 0.00014 0.00014 -3.04420 D79 3.07293 -0.00000 0.00003 -0.00064 -0.00061 3.07231 D80 -0.07953 -0.00001 0.00003 -0.00107 -0.00103 -0.08056 D81 0.01200 0.00001 -0.00004 0.00088 0.00085 0.01285 D82 -3.14046 0.00000 -0.00003 0.00046 0.00043 -3.14003 D83 -3.07220 0.00001 -0.00004 0.00078 0.00074 -3.07146 D84 0.06795 0.00001 -0.00004 0.00076 0.00072 0.06867 D85 -0.01038 -0.00001 0.00003 -0.00075 -0.00072 -0.01110 D86 3.12977 -0.00001 0.00003 -0.00077 -0.00074 3.12903 D87 -0.00728 -0.00001 0.00002 -0.00057 -0.00055 -0.00783 D88 3.13404 -0.00001 0.00001 -0.00037 -0.00035 3.13368 D89 -3.13800 0.00000 0.00002 -0.00015 -0.00013 -3.13813 D90 0.00331 0.00000 0.00001 0.00005 0.00006 0.00338 D91 0.00063 0.00000 -0.00000 0.00011 0.00011 0.00074 D92 -3.14120 0.00001 0.00000 0.00051 0.00051 -3.14069 D93 -3.14070 0.00000 0.00001 -0.00009 -0.00008 -3.14077 D94 0.00066 0.00001 0.00001 0.00031 0.00033 0.00099 D95 0.00102 -0.00000 -0.00001 0.00002 0.00001 0.00103 D96 -3.13929 0.00000 -0.00001 0.00021 0.00021 -3.13909 D97 -3.14031 -0.00001 -0.00001 -0.00042 -0.00043 -3.14074 D98 0.00256 -0.00000 -0.00001 -0.00023 -0.00024 0.00232 D99 3.14062 -0.00004 0.00022 -0.01227 -0.01206 3.12857 D100 -0.00122 -0.00004 0.00022 -0.01185 -0.01163 -0.01285 D101 0.00398 0.00001 -0.00001 0.00032 0.00031 0.00429 D102 -3.13617 0.00001 -0.00001 0.00034 0.00033 -3.13583 D103 -3.13887 0.00000 -0.00001 0.00013 0.00012 -3.13875 D104 0.00417 0.00000 -0.00001 0.00015 0.00014 0.00431 D105 -3.14125 -0.00000 -0.00006 -0.00093 -0.00099 3.14095 D106 -1.06764 -0.00004 0.00028 -0.00165 -0.00137 -1.06901 D107 1.06847 0.00004 -0.00040 -0.00026 -0.00066 1.06781 Item Value Threshold Converged? Maximum Force 0.000957 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.030191 0.001800 NO RMS Displacement 0.004265 0.001200 NO Predicted change in Energy=-7.300834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007121 0.011029 -0.030752 2 6 0 -0.009222 0.002972 1.510146 3 6 0 1.426775 0.001019 2.058121 4 8 0 2.209691 1.059842 1.561269 5 6 0 2.310612 1.116795 0.134544 6 6 0 0.935458 1.120587 -0.541694 7 1 0 1.071773 1.010491 -1.626719 8 8 0 0.250244 2.352270 -0.263766 9 6 0 0.981022 3.521136 -0.605171 10 8 0 2.242614 3.556903 0.031683 11 6 0 3.046083 2.405929 -0.219367 12 1 0 3.353011 2.364860 -1.274691 13 1 0 3.934648 2.519829 0.406134 14 1 0 0.418636 4.335867 -0.138599 15 6 0 1.067631 3.738199 -2.114676 16 6 0 0.097014 3.214597 -2.982255 17 6 0 0.137339 3.484554 -4.344180 18 6 0 1.150644 4.297635 -4.873333 19 6 0 2.121167 4.833973 -4.018396 20 6 0 2.068139 4.551434 -2.651316 21 1 0 2.819172 4.973236 -1.989756 22 1 0 2.914003 5.467256 -4.399976 23 8 0 1.102421 4.503616 -6.221163 24 6 0 2.092635 5.331233 -6.810688 25 1 0 1.865056 5.355353 -7.877865 26 1 0 2.056933 6.352715 -6.409505 27 1 0 3.101017 4.921797 -6.664519 28 1 0 -0.606746 3.076163 -5.020866 29 1 0 -0.690283 2.581243 -2.584809 30 1 0 2.886583 0.255050 -0.232427 31 8 0 1.967298 -1.272624 1.727229 32 1 0 2.810298 -1.370385 2.197265 33 1 0 1.416181 0.143198 3.144746 34 1 0 -0.497264 0.918214 1.859585 35 8 0 -0.742388 -1.076752 2.054221 36 1 0 -0.202410 -1.871080 1.902861 37 1 0 0.391391 -0.952860 -0.382489 38 8 0 -1.284706 0.146116 -0.593339 39 1 0 -1.570270 1.052724 -0.389100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541006 0.000000 3 C 2.525650 1.537000 0.000000 4 O 2.913049 2.458285 1.407453 0.000000 5 C 2.560490 2.917964 2.392963 1.431424 0.000000 6 C 1.534272 2.520225 2.872954 2.459638 1.532436 7 H 2.163219 3.467502 3.837070 3.385345 2.155938 8 O 2.365336 2.955214 3.507672 2.973308 2.435193 9 C 3.687721 4.222869 4.436557 3.501579 2.845319 10 O 4.192201 4.459490 4.173291 2.928487 2.443222 11 C 3.873811 4.254446 3.686828 2.383730 1.525791 12 H 4.275849 4.963713 4.517274 3.324594 2.151791 13 H 4.680856 4.807029 3.919552 2.537987 2.163275 14 H 4.345710 4.655684 4.963147 4.102410 3.743875 15 C 4.399911 5.315154 5.613175 4.689400 3.670933 16 C 4.356867 5.523358 6.123784 5.454355 4.360645 17 C 5.539674 6.812930 7.401832 6.711796 5.512564 18 C 6.567590 7.780632 8.159793 7.280728 6.045007 19 C 6.605397 7.644730 7.795106 6.736807 5.576756 20 C 5.632976 6.505513 6.580001 5.473310 4.429058 21 H 6.030657 6.704674 6.561022 5.319389 4.432090 22 H 7.570369 8.563480 8.590612 7.447000 6.312881 23 O 7.726849 9.014693 9.430012 8.582067 7.302417 24 C 8.866874 10.101705 10.368718 9.399370 8.126823 25 H 9.674239 10.967938 11.295345 10.376293 9.075384 26 H 9.225356 10.359011 10.603859 9.569278 8.384735 27 H 8.814460 10.034619 10.153896 9.130869 7.831350 28 H 5.888388 7.242628 7.981464 7.437901 6.239259 29 H 3.689930 4.886715 5.718067 5.283416 4.306374 30 H 2.896812 3.389070 2.728036 2.079235 1.099552 31 O 2.929259 2.362394 1.422611 2.350892 2.892029 32 H 3.837990 3.210597 1.953010 2.582871 3.269644 33 H 3.476594 2.173328 1.095938 1.994315 3.287737 34 H 2.156562 1.094513 2.140698 2.727023 3.301418 35 O 2.468227 1.413985 2.422163 3.677337 4.221092 36 H 2.706492 1.924479 2.486585 3.811197 4.285980 37 H 1.095658 2.157818 2.817532 3.336972 2.869530 38 O 1.415475 2.464143 3.795184 4.205716 3.794514 39 H 1.923982 2.673198 4.009645 4.253481 3.916574 6 7 8 9 10 6 C 0.000000 7 H 1.099082 0.000000 8 O 1.436595 2.081567 0.000000 9 C 2.401820 2.712035 1.420155 0.000000 10 O 2.823660 3.256590 2.346906 1.413675 0.000000 11 C 2.492135 2.797461 2.796706 2.378446 1.425949 12 H 2.816037 2.676245 3.263325 2.722419 2.088196 13 H 3.442586 3.821864 3.748556 3.278606 2.019583 14 H 3.281404 3.701244 1.994662 1.094419 1.990647 15 C 3.056735 2.771012 2.452506 1.527489 2.453632 16 C 3.323281 2.765089 2.856093 2.554597 3.715454 17 C 4.547991 3.791932 4.236105 3.833188 4.856500 18 C 5.376155 4.620827 5.083629 4.341536 5.079397 19 C 5.223274 4.630373 4.874058 3.830610 4.248387 20 C 4.183799 3.818484 3.720411 2.535753 2.866708 21 H 4.526385 4.346095 4.055600 2.721115 2.534686 22 H 6.139586 5.563049 5.822970 4.682344 4.872352 23 O 6.612800 5.771635 6.391015 5.702576 6.426071 24 C 7.639953 6.825284 7.425012 6.559007 7.070274 25 H 8.521549 7.654016 8.342700 7.552348 8.120217 26 H 7.941289 7.237744 7.552337 6.547192 7.024240 27 H 7.525146 6.692950 7.463177 6.570535 6.887592 28 H 5.125002 4.313312 4.887581 4.713531 5.820500 29 H 2.991800 2.547556 2.514809 2.756017 4.049670 30 H 2.156778 2.410037 3.368916 3.799660 3.374416 31 O 3.455455 4.154942 4.477967 5.421527 5.125915 32 H 4.149924 4.828447 5.144775 5.926793 5.412041 33 H 3.843986 4.861861 4.225797 5.065738 4.693350 34 H 2.803531 3.824226 2.669064 3.877570 4.220289 35 O 3.792393 4.604029 4.256357 5.584181 5.871257 36 H 4.027489 4.731272 4.768213 6.063557 6.240389 37 H 2.149544 2.421937 3.310273 4.518174 4.892498 38 O 2.425157 2.714408 2.707731 4.065024 4.946323 39 H 2.511287 2.917855 2.240268 3.556520 4.581054 11 12 13 14 15 11 C 0.000000 12 H 1.099818 0.000000 13 H 1.092599 1.785354 0.000000 14 H 3.261083 3.712968 3.994629 0.000000 15 C 3.046541 2.795460 4.007330 2.164089 0.000000 16 C 4.121226 3.773506 5.166364 3.073608 1.403193 17 C 5.161231 4.584324 6.157575 4.300090 2.429088 18 C 5.369418 4.640719 6.227684 4.791138 2.816035 19 C 4.602552 3.891257 5.312291 4.266092 2.436146 20 C 3.387321 2.885672 4.118164 3.013482 1.396549 21 H 3.126792 2.756797 3.606075 3.097675 2.146816 22 H 5.183306 4.425494 5.729550 5.066185 3.409006 23 O 6.648283 5.840122 7.475158 6.123176 4.177357 24 C 7.274062 6.405871 7.961126 6.950524 5.063686 25 H 8.291353 7.399931 8.997114 7.939000 6.038661 26 H 7.407655 6.629413 8.041751 6.787927 5.124448 27 H 6.919003 5.970903 7.513889 7.079980 5.122171 28 H 6.070154 5.497223 7.098316 5.145366 3.418738 29 H 4.425662 4.255756 5.508130 3.208169 2.156347 30 H 2.156824 2.398993 2.575932 4.769972 4.357037 31 O 4.299391 4.915588 4.471964 6.110224 6.377929 32 H 4.489572 5.128457 4.427876 6.613442 6.908499 33 H 4.369644 5.312110 4.414867 5.417926 6.380207 34 H 4.369284 5.171178 4.931484 4.063491 5.118199 35 O 5.625903 6.300686 6.125867 5.954232 6.621150 36 H 5.774891 6.378169 6.215748 6.563494 7.015527 37 H 4.284328 4.535910 5.023561 5.294418 5.046168 38 O 4.899218 5.186085 5.820233 4.545566 4.555328 39 H 4.813594 5.171525 5.752297 3.846755 4.141003 16 17 18 19 20 16 C 0.000000 17 C 1.389008 0.000000 18 C 2.420597 1.402817 0.000000 19 C 2.791624 2.421289 1.400175 0.000000 20 C 2.404576 2.780649 2.417348 1.396978 0.000000 21 H 3.389397 3.866745 3.399330 2.149880 1.086108 22 H 3.875543 3.412343 2.168297 1.084085 2.147564 23 O 3.628077 2.343702 1.364330 2.449319 3.698474 24 C 4.808280 3.649256 2.389354 2.836367 4.231910 25 H 5.628127 4.355667 3.264409 3.902940 5.291914 26 H 5.043323 4.022034 2.721127 2.833391 4.167580 27 H 5.049519 4.029024 2.720639 2.823082 4.160506 28 H 2.161106 1.085518 2.145269 3.396520 3.866031 29 H 1.085788 2.143901 3.401817 3.877397 3.390422 30 H 4.909396 5.907161 6.394841 5.990489 4.997978 31 O 6.768482 7.927262 8.675375 8.386084 7.287075 32 H 7.430437 8.573543 9.212724 8.809279 7.689439 33 H 6.979529 8.299645 9.034349 8.591331 7.311082 34 H 5.391655 6.743553 7.711568 7.532596 6.334808 35 O 6.669809 7.906893 8.969873 8.945015 7.856056 36 H 7.058195 8.235518 9.262862 9.242187 8.194181 37 H 4.920685 5.954005 6.950673 7.049779 6.185169 38 O 4.126941 5.218829 6.440838 6.731046 5.906239 39 H 3.765365 4.946956 6.167752 6.410642 5.531420 21 22 23 24 25 21 H 0.000000 22 H 2.462156 0.000000 23 O 4.590489 2.743566 0.000000 24 C 4.888497 2.550427 1.418807 0.000000 25 H 5.977139 3.634353 2.012892 1.091440 0.000000 26 H 4.692351 2.357289 2.089434 1.098019 1.785393 27 H 4.683535 2.336805 2.089456 1.098107 1.785435 28 H 4.952114 4.300988 2.529740 3.946575 4.412138 29 H 4.288589 4.961328 4.486911 5.758917 6.499376 30 H 5.035278 6.673553 7.556355 8.346946 9.247126 31 O 7.317952 9.157777 9.863564 10.794566 11.670406 32 H 7.600839 9.501984 10.406280 11.250331 12.150609 33 H 7.187542 9.354780 10.335954 11.246509 12.201066 34 H 6.500721 8.456514 8.984018 10.067568 10.958407 35 O 8.101902 9.891911 10.150163 11.299833 12.116810 36 H 8.433688 10.163118 10.408607 11.535444 12.335249 37 H 6.602730 7.982585 8.023017 9.149087 9.906862 38 O 6.487902 7.773942 7.507235 8.771960 9.493233 39 H 6.099157 7.462166 7.284565 8.541621 9.294928 26 27 28 29 30 26 H 0.000000 27 H 1.789600 0.000000 28 H 4.445143 4.455947 0.000000 29 H 6.033199 6.041207 2.487226 0.000000 30 H 8.719296 7.949611 6.564387 4.872253 0.000000 31 O 11.151693 10.491788 8.430565 6.364645 2.649363 32 H 11.588370 10.872318 9.140536 7.123038 2.924254 33 H 11.412816 11.040624 8.909082 6.573360 3.685091 34 H 10.219372 10.081500 7.211749 4.749269 4.033202 35 O 11.604647 11.259253 8.204996 5.907982 4.491312 36 H 11.909276 11.421725 8.519196 6.340378 4.315294 37 H 9.616152 9.017626 6.224456 4.302339 2.776247 38 O 9.138720 8.882619 5.352364 3.201427 4.188290 39 H 8.802941 8.727630 5.145477 2.816360 4.530383 31 32 33 34 35 31 O 0.000000 32 H 0.970124 0.000000 33 H 2.077893 2.265439 0.000000 34 H 3.300205 4.036295 2.431781 0.000000 35 O 2.736364 3.567668 2.708679 2.019371 0.000000 36 H 2.257572 3.068188 2.866956 2.805169 0.972339 37 H 2.652667 3.560978 3.833135 3.052461 2.690420 38 O 4.239503 5.182307 4.611733 2.689430 2.966326 39 H 4.732915 5.634725 4.715315 2.495199 3.345128 36 37 38 39 36 H 0.000000 37 H 2.533486 0.000000 38 O 3.386954 2.015319 0.000000 39 H 3.958884 2.805446 0.972213 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.337524 1.304150 0.370521 2 6 0 3.578006 0.742570 -0.350958 3 6 0 3.893318 -0.673807 0.155818 4 8 0 2.800160 -1.554271 0.052324 5 6 0 1.614821 -1.125675 0.730743 6 6 0 1.190391 0.286820 0.314714 7 1 0 0.374629 0.621415 0.970884 8 8 0 0.743038 0.287655 -1.050452 9 6 0 -0.286252 -0.649430 -1.332010 10 8 0 0.093067 -1.966525 -0.985814 11 6 0 0.503871 -2.108198 0.372310 12 1 0 -0.343811 -1.955183 1.056140 13 1 0 0.860233 -3.136342 0.470792 14 1 0 -0.346213 -0.662950 -2.424702 15 6 0 -1.631488 -0.239155 -0.735991 16 6 0 -1.931964 1.106383 -0.474851 17 6 0 -3.186292 1.479993 -0.009642 18 6 0 -4.179794 0.511645 0.198081 19 6 0 -3.896978 -0.833956 -0.066236 20 6 0 -2.629965 -1.193955 -0.531667 21 1 0 -2.415137 -2.237826 -0.740983 22 1 0 -4.646619 -1.602685 0.083213 23 8 0 -5.377243 0.979226 0.655116 24 6 0 -6.425706 0.047440 0.868457 25 1 0 -7.275047 0.630790 1.228409 26 1 0 -6.706269 -0.465223 -0.061116 27 1 0 -6.153740 -0.700914 1.624657 28 1 0 -3.421784 2.518531 0.200909 29 1 0 -1.170055 1.864510 -0.628711 30 1 0 1.781229 -1.142956 1.817493 31 8 0 4.335673 -0.516588 1.498736 32 1 0 4.696831 -1.366668 1.795501 33 1 0 4.680435 -1.127381 -0.457206 34 1 0 3.358228 0.671716 -1.420834 35 8 0 4.717049 1.571362 -0.228315 36 1 0 5.019362 1.477621 0.691067 37 1 0 2.593293 1.482087 1.420943 38 8 0 1.919124 2.553276 -0.147355 39 1 0 1.570557 2.369435 -1.036119 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7776894 0.1501486 0.1366753 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1818.1408539988 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 4.17D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556757/Gau-31455.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000276 -0.000017 -0.000090 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1070.83179895 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004278 0.000001243 -0.000001681 2 6 0.000005445 -0.000002098 -0.000001700 3 6 -0.000003450 0.000047805 -0.000001078 4 8 0.000002353 -0.000020691 0.000019983 5 6 -0.000008192 -0.000005865 -0.000015028 6 6 -0.000017976 0.000041520 -0.000003085 7 1 -0.000002794 0.000010236 -0.000024096 8 8 -0.000034516 -0.000100848 0.000042514 9 6 -0.000034681 0.000074900 -0.000122353 10 8 0.000016235 -0.000007344 -0.000018998 11 6 -0.000010947 0.000007719 0.000006053 12 1 0.000003262 -0.000008077 0.000002303 13 1 0.000001879 -0.000002440 0.000002168 14 1 -0.000017321 -0.000012659 0.000008746 15 6 0.000220309 0.000133627 0.000183262 16 6 -0.000080122 -0.000069458 -0.000226229 17 6 -0.000004536 -0.000065910 0.000169167 18 6 0.000082884 0.000173308 0.000072029 19 6 -0.000093911 -0.000006056 -0.000161996 20 6 -0.000048697 -0.000102750 0.000095520 21 1 -0.000001306 0.000015223 -0.000045296 22 1 -0.000011014 0.000020199 0.000010625 23 8 0.000000242 0.000005665 0.000075364 24 6 -0.000025601 -0.000119364 -0.000065344 25 1 0.000024464 0.000014237 -0.000042623 26 1 0.000016017 -0.000005879 0.000093369 27 1 0.000013135 0.000017441 -0.000054726 28 1 -0.000012987 0.000014885 -0.000034994 29 1 0.000025233 -0.000015048 0.000038203 30 1 0.000000110 0.000004040 -0.000001091 31 8 0.000001086 -0.000029860 -0.000001041 32 1 0.000006577 0.000006865 -0.000005675 33 1 -0.000002900 -0.000004387 0.000001955 34 1 -0.000001690 -0.000003064 -0.000003664 35 8 -0.000000581 -0.000004826 0.000002267 36 1 0.000000783 0.000000437 0.000000765 37 1 0.000005217 0.000008046 -0.000009422 38 8 -0.000032598 -0.000027605 0.000039048 39 1 0.000024868 0.000016833 -0.000023222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226229 RMS 0.000057758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163634 RMS 0.000032622 Search for a local minimum. Step number 5 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.89D-06 DEPred=-7.30D-06 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 8.4853D-01 6.3082D-02 Trust test= 8.07D-01 RLast= 2.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00354 0.00369 0.00508 0.00547 0.00664 Eigenvalues --- 0.01101 0.01391 0.01404 0.01457 0.01493 Eigenvalues --- 0.01509 0.01823 0.02080 0.02095 0.02111 Eigenvalues --- 0.02120 0.02134 0.02143 0.02145 0.02154 Eigenvalues --- 0.03036 0.03141 0.03829 0.04364 0.04670 Eigenvalues --- 0.04806 0.04893 0.05282 0.05306 0.05727 Eigenvalues --- 0.06167 0.06615 0.06727 0.06897 0.07057 Eigenvalues --- 0.07242 0.07755 0.08338 0.08832 0.09153 Eigenvalues --- 0.09810 0.10151 0.10251 0.11175 0.11486 Eigenvalues --- 0.11778 0.12705 0.13654 0.15275 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16071 0.16157 0.16889 0.17048 0.17335 Eigenvalues --- 0.18697 0.19081 0.19731 0.21016 0.21462 Eigenvalues --- 0.22023 0.23216 0.24997 0.25494 0.25988 Eigenvalues --- 0.27746 0.28326 0.28501 0.29069 0.29109 Eigenvalues --- 0.30593 0.32287 0.33692 0.33736 0.33783 Eigenvalues --- 0.34141 0.34171 0.34293 0.34310 0.34517 Eigenvalues --- 0.34533 0.34782 0.34822 0.35040 0.35249 Eigenvalues --- 0.35305 0.35452 0.37150 0.37868 0.39358 Eigenvalues --- 0.40290 0.40835 0.41865 0.42029 0.42147 Eigenvalues --- 0.42266 0.42708 0.43150 0.43351 0.43406 Eigenvalues --- 0.46324 0.46608 0.48295 0.52900 0.52934 Eigenvalues --- 0.53348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-9.36633460D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.13188 1.13188 Iteration 1 RMS(Cart)= 0.00895172 RMS(Int)= 0.00009526 Iteration 2 RMS(Cart)= 0.00011259 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91208 -0.00000 0.00001 -0.00001 -0.00000 2.91208 R2 2.89935 0.00001 0.00000 0.00005 0.00005 2.89941 R3 2.07049 -0.00000 -0.00000 -0.00000 -0.00000 2.07049 R4 2.67486 -0.00000 -0.00007 0.00010 0.00004 2.67490 R5 2.90451 -0.00000 0.00002 -0.00004 -0.00003 2.90448 R6 2.06833 -0.00000 0.00002 -0.00004 -0.00002 2.06831 R7 2.67204 0.00000 -0.00007 0.00012 0.00005 2.67209 R8 2.65970 -0.00002 0.00013 -0.00024 -0.00012 2.65958 R9 2.68835 0.00002 -0.00013 0.00025 0.00012 2.68846 R10 2.07102 0.00000 -0.00001 0.00002 0.00001 2.07103 R11 2.70500 0.00001 -0.00011 0.00019 0.00008 2.70508 R12 2.89589 0.00001 -0.00002 0.00006 0.00004 2.89593 R13 2.88333 0.00000 -0.00009 0.00016 0.00007 2.88340 R14 2.07785 -0.00000 0.00001 -0.00002 -0.00001 2.07784 R15 2.07696 0.00002 -0.00000 0.00006 0.00006 2.07702 R16 2.71477 -0.00004 0.00010 -0.00027 -0.00017 2.71460 R17 2.68370 0.00009 -0.00056 0.00101 0.00046 2.68416 R18 2.67146 -0.00000 -0.00033 0.00050 0.00017 2.67163 R19 2.06815 0.00000 0.00005 -0.00007 -0.00002 2.06813 R20 2.88654 -0.00010 0.00086 -0.00162 -0.00075 2.88578 R21 2.69465 -0.00000 0.00008 -0.00011 -0.00003 2.69462 R22 2.07836 -0.00000 0.00003 -0.00005 -0.00002 2.07834 R23 2.06471 0.00000 -0.00001 0.00002 0.00001 2.06473 R24 2.65165 0.00010 -0.00223 0.00361 0.00138 2.65303 R25 2.63909 -0.00005 0.00155 -0.00244 -0.00089 2.63820 R26 2.62484 -0.00014 0.00257 -0.00421 -0.00164 2.62321 R27 2.05184 0.00000 0.00019 -0.00027 -0.00008 2.05176 R28 2.65094 0.00003 -0.00077 0.00140 0.00063 2.65157 R29 2.05133 0.00003 -0.00095 0.00149 0.00055 2.05188 R30 2.64595 -0.00013 -0.00050 0.00048 -0.00002 2.64593 R31 2.57821 -0.00002 -0.00042 0.00043 0.00001 2.57822 R32 2.63991 0.00009 -0.00003 0.00022 0.00019 2.64010 R33 2.04862 0.00000 -0.00039 0.00066 0.00027 2.04889 R34 2.05245 -0.00002 -0.00026 0.00035 0.00009 2.05253 R35 2.68116 -0.00000 0.00192 -0.00302 -0.00110 2.68006 R36 2.06252 0.00004 0.00056 -0.00074 -0.00018 2.06234 R37 2.07496 0.00003 -0.00064 0.00107 0.00043 2.07539 R38 2.07512 -0.00000 -0.00066 0.00103 0.00037 2.07549 R39 1.83327 0.00000 -0.00000 0.00001 0.00000 1.83327 R40 1.83745 0.00000 -0.00000 0.00001 0.00000 1.83746 R41 1.83722 0.00000 -0.00003 0.00005 0.00002 1.83724 A1 1.92111 0.00000 0.00001 0.00003 0.00004 1.92115 A2 1.89666 0.00000 -0.00006 0.00010 0.00004 1.89670 A3 1.96952 -0.00001 0.00014 -0.00029 -0.00016 1.96937 A4 1.89346 -0.00000 -0.00002 0.00001 -0.00001 1.89345 A5 1.92926 0.00001 0.00009 -0.00010 -0.00001 1.92924 A6 1.85089 0.00000 -0.00017 0.00028 0.00011 1.85100 A7 1.92474 0.00000 -0.00003 0.00011 0.00007 1.92481 A8 1.89610 -0.00000 0.00001 -0.00005 -0.00004 1.89607 A9 1.97604 0.00000 0.00001 -0.00002 -0.00001 1.97603 A10 1.87951 0.00000 -0.00003 0.00007 0.00004 1.87955 A11 1.92440 -0.00000 0.00002 -0.00007 -0.00005 1.92436 A12 1.85926 0.00000 0.00002 -0.00004 -0.00002 1.85925 A13 1.97458 0.00001 -0.00013 0.00023 0.00010 1.97467 A14 1.84751 -0.00000 0.00004 -0.00008 -0.00003 1.84748 A15 1.92229 -0.00000 0.00005 -0.00008 -0.00003 1.92226 A16 1.96065 -0.00000 0.00005 -0.00011 -0.00006 1.96060 A17 1.83154 0.00000 -0.00006 0.00012 0.00006 1.83159 A18 1.92884 0.00000 0.00005 -0.00009 -0.00004 1.92879 A19 2.00535 0.00000 -0.00003 0.00005 0.00001 2.00537 A20 1.95699 0.00000 -0.00003 0.00009 0.00006 1.95705 A21 1.87422 -0.00000 -0.00003 -0.00001 -0.00004 1.87418 A22 1.91601 0.00000 0.00010 -0.00019 -0.00008 1.91593 A23 1.90509 0.00001 -0.00002 0.00012 0.00010 1.90519 A24 1.90152 0.00000 -0.00004 0.00005 0.00002 1.90153 A25 1.90949 -0.00001 0.00002 -0.00007 -0.00005 1.90943 A26 1.97602 -0.00001 -0.00006 0.00009 0.00003 1.97605 A27 1.90854 0.00001 0.00008 -0.00007 0.00001 1.90855 A28 1.84108 0.00000 0.00000 0.00002 0.00003 1.84111 A29 1.90085 0.00000 0.00018 -0.00019 -0.00002 1.90083 A30 1.92279 0.00000 -0.00007 0.00004 -0.00003 1.92276 A31 1.91349 -0.00001 -0.00014 0.00012 -0.00002 1.91347 A32 1.99732 -0.00002 0.00002 -0.00021 -0.00020 1.99713 A33 1.95168 0.00001 0.00037 -0.00064 -0.00027 1.95141 A34 1.81915 -0.00002 0.00030 -0.00058 -0.00028 1.81887 A35 1.96460 -0.00001 -0.00004 -0.00010 -0.00015 1.96446 A36 1.82110 0.00001 0.00040 -0.00031 0.00009 1.82118 A37 1.97251 -0.00003 -0.00062 0.00076 0.00014 1.97265 A38 1.92266 0.00003 -0.00031 0.00079 0.00048 1.92314 A39 1.98571 -0.00002 -0.00008 0.00003 -0.00005 1.98566 A40 1.94930 0.00002 -0.00015 0.00035 0.00020 1.94950 A41 1.90238 -0.00001 0.00008 -0.00021 -0.00013 1.90225 A42 1.92549 -0.00000 0.00017 -0.00028 -0.00011 1.92537 A43 1.93513 -0.00000 -0.00014 0.00022 0.00008 1.93520 A44 1.84762 -0.00000 0.00000 0.00001 0.00001 1.84763 A45 1.90314 0.00000 0.00005 -0.00010 -0.00005 1.90309 A46 2.11620 -0.00014 0.00011 -0.00064 -0.00053 2.11567 A47 2.09799 0.00016 -0.00048 0.00130 0.00082 2.09881 A48 2.06606 -0.00002 0.00049 -0.00080 -0.00032 2.06575 A49 2.11021 0.00000 -0.00075 0.00111 0.00035 2.11056 A50 2.08622 -0.00004 0.00007 -0.00033 -0.00026 2.08596 A51 2.08670 0.00004 0.00068 -0.00078 -0.00010 2.08661 A52 2.09841 0.00002 -0.00060 0.00101 0.00041 2.09882 A53 2.11555 0.00002 -0.00174 0.00282 0.00108 2.11662 A54 2.06923 -0.00004 0.00233 -0.00383 -0.00149 2.06774 A55 2.08562 0.00002 0.00198 -0.00305 -0.00107 2.08455 A56 2.02041 -0.00008 -0.00292 0.00448 0.00156 2.02197 A57 2.17715 0.00006 0.00094 -0.00143 -0.00049 2.17666 A58 2.08718 -0.00001 -0.00194 0.00292 0.00098 2.08817 A59 2.11270 0.00001 0.00110 -0.00168 -0.00058 2.11213 A60 2.08330 -0.00000 0.00084 -0.00125 -0.00041 2.08289 A61 2.11883 -0.00001 0.00083 -0.00120 -0.00037 2.11846 A62 2.08000 0.00005 -0.00116 0.00199 0.00083 2.08084 A63 2.08436 -0.00004 0.00033 -0.00080 -0.00047 2.08389 A64 2.06449 0.00007 0.00057 -0.00074 -0.00018 2.06431 A65 1.84797 0.00007 0.00101 -0.00084 0.00017 1.84814 A66 1.94782 -0.00009 -0.00201 0.00255 0.00054 1.94836 A67 1.94775 0.00006 -0.00179 0.00296 0.00118 1.94893 A68 1.90700 0.00004 0.00076 -0.00088 -0.00012 1.90688 A69 1.90696 -0.00005 0.00061 -0.00121 -0.00060 1.90636 A70 1.90508 -0.00002 0.00149 -0.00266 -0.00116 1.90391 A71 1.88356 -0.00001 0.00008 -0.00015 -0.00008 1.88348 A72 1.85039 -0.00000 0.00002 -0.00004 -0.00002 1.85037 A73 1.84790 -0.00002 0.00013 -0.00032 -0.00020 1.84770 D1 -0.87521 0.00000 -0.00008 0.00028 0.00020 -0.87501 D2 1.18088 0.00001 -0.00013 0.00040 0.00027 1.18115 D3 -3.04065 0.00000 -0.00009 0.00030 0.00021 -3.04043 D4 1.19603 -0.00000 -0.00014 0.00037 0.00023 1.19627 D5 -3.03106 0.00000 -0.00019 0.00049 0.00030 -3.03076 D6 -0.96941 0.00000 -0.00015 0.00039 0.00025 -0.96916 D7 -3.03948 -0.00000 -0.00031 0.00060 0.00030 -3.03919 D8 -0.98339 -0.00000 -0.00035 0.00072 0.00037 -0.98303 D9 1.07826 -0.00000 -0.00031 0.00063 0.00031 1.07857 D10 0.85409 0.00000 0.00005 -0.00026 -0.00020 0.85388 D11 2.97692 0.00000 0.00030 -0.00050 -0.00020 2.97672 D12 -1.24972 -0.00000 0.00018 -0.00038 -0.00020 -1.24992 D13 -1.21912 -0.00000 0.00014 -0.00040 -0.00027 -1.21939 D14 0.90372 0.00000 0.00038 -0.00064 -0.00026 0.90345 D15 2.96026 -0.00000 0.00026 -0.00053 -0.00027 2.96000 D16 3.04153 -0.00001 0.00030 -0.00069 -0.00038 3.04114 D17 -1.11883 -0.00000 0.00055 -0.00093 -0.00038 -1.11920 D18 0.93772 -0.00001 0.00043 -0.00081 -0.00038 0.93734 D19 1.20807 0.00002 -0.00242 0.00492 0.00249 1.21057 D20 -0.95171 0.00002 -0.00261 0.00517 0.00256 -0.94915 D21 -3.00064 0.00002 -0.00253 0.00505 0.00252 -2.99811 D22 0.95391 -0.00000 0.00010 -0.00023 -0.00013 0.95378 D23 -1.20042 0.00000 0.00008 -0.00018 -0.00010 -1.20052 D24 2.99739 0.00000 -0.00003 0.00001 -0.00001 2.99738 D25 -1.11237 -0.00000 0.00012 -0.00027 -0.00015 -1.11253 D26 3.01648 0.00000 0.00010 -0.00022 -0.00012 3.01636 D27 0.93111 0.00000 -0.00001 -0.00003 -0.00004 0.93107 D28 -3.13433 -0.00000 0.00010 -0.00023 -0.00013 -3.13446 D29 0.99453 0.00000 0.00008 -0.00018 -0.00010 0.99443 D30 -1.09085 0.00000 -0.00003 0.00001 -0.00001 -1.09086 D31 1.26483 0.00000 0.00001 0.00004 0.00005 1.26488 D32 -0.90079 0.00000 0.00003 -0.00003 0.00000 -0.90079 D33 -2.93541 -0.00000 0.00005 -0.00006 -0.00001 -2.93542 D34 -0.99390 0.00001 -0.00022 0.00035 0.00013 -0.99377 D35 1.09673 0.00000 -0.00022 0.00034 0.00012 1.09685 D36 -3.09003 0.00000 -0.00017 0.00024 0.00007 -3.08996 D37 -2.96259 -0.00000 0.00070 -0.00142 -0.00072 -2.96331 D38 1.15751 -0.00001 0.00080 -0.00159 -0.00078 1.15673 D39 -0.88153 -0.00001 0.00082 -0.00161 -0.00079 -0.88232 D40 0.93329 0.00000 0.00025 -0.00039 -0.00014 0.93316 D41 3.02591 0.00001 0.00019 -0.00019 -0.00000 3.02590 D42 -1.18288 -0.00000 0.00025 -0.00039 -0.00014 -1.18302 D43 -0.86555 -0.00000 -0.00013 0.00030 0.00016 -0.86539 D44 -2.99270 -0.00001 -0.00032 0.00047 0.00014 -2.99255 D45 1.19120 -0.00000 -0.00022 0.00041 0.00020 1.19140 D46 -2.94006 -0.00000 -0.00006 0.00017 0.00011 -2.93995 D47 1.21598 -0.00001 -0.00025 0.00035 0.00009 1.21607 D48 -0.88331 -0.00000 -0.00015 0.00029 0.00014 -0.88316 D49 1.25894 0.00000 -0.00005 0.00016 0.00011 1.25905 D50 -0.86820 -0.00000 -0.00024 0.00033 0.00009 -0.86811 D51 -2.96749 -0.00000 -0.00014 0.00028 0.00014 -2.96734 D52 -1.23345 -0.00001 0.00038 -0.00101 -0.00064 -1.23409 D53 2.90556 -0.00001 0.00061 -0.00139 -0.00078 2.90478 D54 0.81638 -0.00000 0.00040 -0.00097 -0.00057 0.81581 D55 0.89191 -0.00000 0.00031 -0.00084 -0.00053 0.89138 D56 -1.25227 -0.00000 0.00054 -0.00121 -0.00067 -1.25294 D57 2.94174 0.00000 0.00033 -0.00079 -0.00046 2.94128 D58 2.97114 -0.00000 0.00026 -0.00075 -0.00048 2.97066 D59 0.82697 -0.00000 0.00049 -0.00112 -0.00063 0.82634 D60 -1.26221 0.00000 0.00028 -0.00070 -0.00041 -1.26262 D61 3.08951 -0.00001 -0.00037 0.00093 0.00055 3.09007 D62 0.95119 -0.00000 -0.00026 0.00078 0.00052 0.95170 D63 -1.14046 -0.00001 -0.00035 0.00091 0.00057 -1.13989 D64 -0.98024 -0.00001 0.00028 -0.00105 -0.00077 -0.98101 D65 -2.93739 -0.00003 -0.00051 -0.00009 -0.00060 -2.93799 D66 1.26246 -0.00005 -0.00030 -0.00064 -0.00093 1.26153 D67 0.96762 -0.00000 -0.00012 0.00041 0.00030 0.96792 D68 2.92354 -0.00001 0.00061 -0.00071 -0.00010 2.92345 D69 -1.27088 0.00002 0.00015 0.00046 0.00061 -1.27027 D70 0.44237 -0.00002 -0.00485 0.00401 -0.00084 0.44154 D71 -2.78283 -0.00001 -0.00312 0.00189 -0.00123 -2.78406 D72 2.67415 -0.00003 -0.00490 0.00369 -0.00122 2.67293 D73 -0.55105 -0.00002 -0.00318 0.00156 -0.00161 -0.55267 D74 -1.57969 -0.00001 -0.00500 0.00429 -0.00071 -1.58040 D75 1.47830 0.00000 -0.00327 0.00216 -0.00111 1.47719 D76 -0.94803 0.00001 -0.00003 0.00031 0.00027 -0.94775 D77 1.17737 0.00000 -0.00014 0.00044 0.00030 1.17767 D78 -3.04420 0.00000 -0.00016 0.00045 0.00029 -3.04391 D79 3.07231 -0.00000 0.00069 -0.00125 -0.00056 3.07176 D80 -0.08056 -0.00000 0.00117 -0.00195 -0.00079 -0.08135 D81 0.01285 -0.00002 -0.00096 0.00074 -0.00022 0.01262 D82 -3.14003 -0.00002 -0.00048 0.00003 -0.00045 -3.14048 D83 -3.07146 0.00001 -0.00084 0.00130 0.00046 -3.07100 D84 0.06867 -0.00000 -0.00082 0.00092 0.00011 0.06878 D85 -0.01110 0.00001 0.00082 -0.00076 0.00006 -0.01104 D86 3.12903 -0.00000 0.00084 -0.00113 -0.00029 3.12873 D87 -0.00783 0.00002 0.00062 -0.00038 0.00024 -0.00759 D88 3.13368 0.00000 0.00040 -0.00046 -0.00006 3.13362 D89 -3.13813 0.00002 0.00015 0.00032 0.00047 -3.13766 D90 0.00338 0.00000 -0.00007 0.00024 0.00017 0.00355 D91 0.00074 -0.00001 -0.00012 0.00004 -0.00009 0.00065 D92 -3.14069 -0.00003 -0.00058 -0.00046 -0.00105 3.14145 D93 -3.14077 0.00000 0.00009 0.00012 0.00021 -3.14057 D94 0.00099 -0.00002 -0.00037 -0.00038 -0.00075 0.00023 D95 0.00103 -0.00000 -0.00001 -0.00007 -0.00008 0.00095 D96 -3.13909 0.00001 -0.00023 0.00046 0.00022 -3.13887 D97 -3.14074 0.00003 0.00049 0.00048 0.00097 -3.13977 D98 0.00232 0.00003 0.00027 0.00100 0.00127 0.00359 D99 3.12857 0.00013 0.01365 0.00741 0.02105 -3.13356 D100 -0.01285 0.00010 0.01316 0.00688 0.02004 0.00719 D101 0.00429 -0.00000 -0.00035 0.00045 0.00010 0.00439 D102 -3.13583 0.00001 -0.00038 0.00083 0.00045 -3.13538 D103 -3.13875 -0.00001 -0.00013 -0.00006 -0.00020 -3.13895 D104 0.00431 0.00000 -0.00016 0.00031 0.00015 0.00446 D105 3.14095 0.00006 0.00112 0.01390 0.01502 -3.12722 D106 -1.06901 0.00010 0.00155 0.01372 0.01527 -1.05374 D107 1.06781 0.00005 0.00075 0.01425 0.01500 1.08281 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.073819 0.001800 NO RMS Displacement 0.008965 0.001200 NO Predicted change in Energy=-4.690657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007934 0.011801 -0.032879 2 6 0 -0.007754 0.000966 1.508008 3 6 0 1.428422 -0.000590 2.055476 4 8 0 2.210273 1.059684 1.560219 5 6 0 2.310603 1.119267 0.133517 6 6 0 0.935211 1.122987 -0.542288 7 1 0 1.071296 1.014793 -1.627563 8 8 0 0.249131 2.353584 -0.262165 9 6 0 0.978912 3.523623 -0.602685 10 8 0 2.240563 3.559653 0.034236 11 6 0 3.044937 2.409661 -0.218321 12 1 0 3.352154 2.370287 -1.273616 13 1 0 3.933303 2.523314 0.407519 14 1 0 0.415742 4.337194 -0.135061 15 6 0 1.065168 3.741745 -2.111654 16 6 0 0.094656 3.216393 -2.979476 17 6 0 0.133123 3.487002 -4.340441 18 6 0 1.144315 4.302521 -4.870770 19 6 0 2.114113 4.840001 -4.015740 20 6 0 2.063209 4.557014 -2.648569 21 1 0 2.814141 4.980771 -1.988069 22 1 0 2.905333 5.475334 -4.397672 23 8 0 1.096413 4.508998 -6.218539 24 6 0 2.099979 5.317626 -6.810434 25 1 0 1.861524 5.358685 -7.874617 26 1 0 2.094756 6.335696 -6.398541 27 1 0 3.100095 4.882733 -6.680414 28 1 0 -0.610301 3.077696 -5.017764 29 1 0 -0.690750 2.580908 -2.581806 30 1 0 2.887244 0.258686 -0.235113 31 8 0 1.969991 -1.273235 1.722194 32 1 0 2.813558 -1.370707 2.191277 33 1 0 1.418041 0.139647 3.142361 34 1 0 -0.496594 0.915079 1.859250 35 8 0 -0.739653 -1.080474 2.050443 36 1 0 -0.198926 -1.873983 1.897461 37 1 0 0.392754 -0.951160 -0.386548 38 8 0 -1.284324 0.147048 -0.594484 39 1 0 -1.569267 1.053885 -0.390343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541005 0.000000 3 C 2.525702 1.536986 0.000000 4 O 2.913128 2.458303 1.407391 0.000000 5 C 2.560557 2.917979 2.392959 1.431466 0.000000 6 C 1.534299 2.520283 2.872988 2.459741 1.532458 7 H 2.163272 3.467564 3.837098 3.385445 2.155969 8 O 2.365311 2.955387 3.507752 2.973438 2.435112 9 C 3.687868 4.223464 4.437111 3.502199 2.845404 10 O 4.192420 4.459953 4.173765 2.929059 2.443409 11 C 3.873952 4.254521 3.686812 2.383759 1.525829 12 H 4.276177 4.963879 4.517151 3.324484 2.151721 13 H 4.680830 4.806791 3.919219 2.537668 2.163233 14 H 4.345776 4.656383 4.963904 4.103216 3.744021 15 C 4.399037 5.314747 5.612664 4.689069 3.670053 16 C 4.354234 5.521500 6.121981 5.453077 4.358794 17 C 5.536044 6.810041 7.399247 6.710009 5.510344 18 C 6.565579 7.779425 8.159066 7.280788 6.044520 19 C 6.603839 7.643976 7.794945 6.737311 5.576630 20 C 5.632490 6.505658 6.580482 5.474198 4.429369 21 H 6.032265 6.707019 6.563872 5.322586 4.434624 22 H 7.569447 8.563401 8.591282 7.448325 6.313533 23 O 7.724762 9.013383 9.428995 8.581814 7.301585 24 C 8.857972 10.094844 10.360443 9.392021 8.117206 25 H 9.670461 10.965081 11.292305 10.373965 9.072185 26 H 9.212390 10.347119 10.585978 9.549425 8.362147 27 H 8.802111 10.026995 10.146779 9.127734 7.824106 28 H 5.884811 7.239823 7.978908 7.436254 6.237213 29 H 3.685851 4.883560 5.714841 5.280760 4.303196 30 H 2.896943 3.389086 2.728037 2.079208 1.099546 31 O 2.929380 2.362401 1.422674 2.350848 2.892055 32 H 3.837932 3.210630 1.953014 2.582438 3.269145 33 H 3.476621 2.173300 1.095943 1.994310 3.287775 34 H 2.156528 1.094503 2.140710 2.727170 3.301546 35 O 2.468235 1.414010 2.422133 3.677317 4.221081 36 H 2.706509 1.924489 2.486531 3.811086 4.285882 37 H 1.095656 2.157844 2.817743 3.337180 2.869718 38 O 1.415494 2.464030 3.795139 4.205694 3.794562 39 H 1.923871 2.674079 4.009999 4.253192 3.915622 6 7 8 9 10 6 C 0.000000 7 H 1.099112 0.000000 8 O 1.436504 2.081497 0.000000 9 C 2.401793 2.711667 1.420396 0.000000 10 O 2.823767 3.256544 2.346967 1.413764 0.000000 11 C 2.492273 2.797656 2.796711 2.378467 1.425933 12 H 2.816418 2.676744 3.263749 2.722611 2.088230 13 H 3.442615 3.822078 3.748387 3.278651 2.019581 14 H 3.281281 3.700765 1.994649 1.094409 1.990779 15 C 3.055763 2.769594 2.452247 1.527090 2.453478 16 C 3.320958 2.761980 2.855185 2.554492 3.715535 17 C 4.545094 3.788363 4.234434 3.832430 4.856376 18 C 5.374841 4.618753 5.083203 4.341726 5.080620 19 C 5.222152 4.628507 4.873372 3.830206 4.249423 20 C 4.183460 3.817548 3.720337 2.535594 2.867687 21 H 4.528041 4.347005 4.057108 2.722247 2.537377 22 H 6.139079 5.561800 5.822641 4.682115 4.873763 23 O 6.611421 5.769502 6.390781 5.702857 6.427094 24 C 7.631601 6.814302 7.422332 6.558306 7.068221 25 H 8.518347 7.649806 8.341454 7.551651 8.119738 26 H 7.925439 7.219537 7.544446 6.537951 7.007732 27 H 7.516582 6.678944 7.464484 6.579163 6.897526 28 H 5.122439 4.310081 4.886582 4.713531 5.820860 29 H 2.988129 2.543246 2.513123 2.755613 4.048977 30 H 2.156805 2.410038 3.368823 3.799560 3.374482 31 O 3.455507 4.154949 4.478042 5.421914 5.126327 32 H 4.149587 4.828004 5.144512 5.926771 5.411986 33 H 3.844049 4.861922 4.225951 5.066508 4.693977 34 H 2.803689 3.824407 2.669420 3.878498 4.220957 35 O 3.792448 4.604064 4.256596 5.584825 5.871759 36 H 4.027465 4.731204 4.768340 6.064008 6.240763 37 H 2.149558 2.421881 3.310201 4.518183 4.892739 38 O 2.425185 2.714623 2.707531 4.064919 4.946311 39 H 2.510034 2.916301 2.238799 3.554984 4.579732 11 12 13 14 15 11 C 0.000000 12 H 1.099809 0.000000 13 H 1.092606 1.785320 0.000000 14 H 3.261132 3.713158 3.994720 0.000000 15 C 3.046086 2.795265 4.007119 2.164078 0.000000 16 C 4.120552 3.773214 5.165975 3.074083 1.403924 17 C 5.160542 4.584172 6.157369 4.299759 2.429217 18 C 5.370341 4.641939 6.229315 4.791551 2.816639 19 C 4.603627 3.892490 5.314294 4.265788 2.435569 20 C 3.388365 2.886806 4.119813 3.013335 1.396076 21 H 3.129836 2.759443 3.609772 3.098410 2.146943 22 H 5.185057 4.427267 5.732452 5.065894 3.408434 23 O 6.648802 5.840781 7.476331 6.123850 4.178057 24 C 7.266715 6.396179 7.954125 6.954028 5.062881 25 H 8.289515 7.397683 8.995853 7.939424 6.038246 26 H 7.383205 6.600786 8.014797 6.785594 5.115275 27 H 6.919377 5.967360 7.516641 7.095422 5.129947 28 H 6.069735 5.497283 7.098266 5.145862 3.419596 29 H 4.423883 4.254503 5.506473 3.208649 2.156812 30 H 2.156813 2.398643 2.575995 4.769964 4.355808 31 O 4.299400 4.915334 4.471773 6.110811 6.377078 32 H 4.488973 5.127436 4.427077 6.613736 6.907188 33 H 4.369661 5.312005 4.414495 5.418994 6.379992 34 H 4.369499 5.171590 4.931321 4.064543 5.118322 35 O 5.625963 6.300794 6.125602 5.955040 6.620742 36 H 5.774841 6.378066 6.215422 6.564122 7.014795 37 H 4.284564 4.536182 5.023743 5.294380 5.044947 38 O 4.899328 5.186612 5.820162 4.545176 4.554532 39 H 4.812338 5.170442 5.751007 3.845198 4.138568 16 17 18 19 20 16 C 0.000000 17 C 1.388142 0.000000 18 C 2.420424 1.403150 0.000000 19 C 2.790726 2.420817 1.400167 0.000000 20 C 2.404572 2.780753 2.418121 1.397079 0.000000 21 H 3.389914 3.866893 3.399751 2.149723 1.086154 22 H 3.874791 3.412021 2.168063 1.084228 2.147521 23 O 3.628481 2.345134 1.364335 2.448999 3.698876 24 C 4.807571 3.649735 2.388729 2.835249 4.230957 25 H 5.627934 4.356714 3.263888 3.901764 5.291023 26 H 5.041871 4.024778 2.715000 2.813400 4.150542 27 H 5.050377 4.028208 2.727001 2.841562 4.175764 28 H 2.161208 1.085807 2.144873 3.395909 3.866409 29 H 1.085747 2.143029 3.401584 3.876458 3.390243 30 H 4.906944 5.904314 6.393725 5.989935 4.997942 31 O 6.766043 7.923982 8.673983 8.385483 7.287254 32 H 7.427691 8.570030 9.211102 8.808472 7.689278 33 H 6.978151 8.297477 9.034086 8.591639 7.311924 34 H 5.390630 6.741477 7.711064 7.532351 6.335354 35 O 6.667775 7.903605 8.968231 8.943969 7.856082 36 H 7.055681 8.231759 9.260802 9.240871 8.193984 37 H 4.917380 5.949619 6.947968 7.047812 6.184427 38 O 4.124397 5.215041 6.438390 6.728906 5.905340 39 H 3.761474 4.941808 6.163715 6.406673 5.528687 21 22 23 24 25 21 H 0.000000 22 H 2.461524 0.000000 23 O 4.590212 2.742545 0.000000 24 C 4.886584 2.548507 1.418225 0.000000 25 H 5.975094 3.632119 2.012450 1.091344 0.000000 26 H 4.669648 2.323948 2.089478 1.098248 1.785426 27 H 4.702073 2.366435 2.089917 1.098303 1.785136 28 H 4.952530 4.300333 2.530486 3.946716 4.412985 29 H 4.289071 4.960534 4.487462 5.758393 6.499538 30 H 5.037487 6.673877 7.554708 8.333517 9.242516 31 O 7.320603 9.158101 9.861674 10.782490 11.665887 32 H 7.603170 9.502155 10.404062 11.237161 12.145505 33 H 7.190750 9.355944 10.335430 11.239868 12.198722 34 H 6.503282 8.456838 8.983574 10.064195 10.956939 35 O 8.104179 9.891549 10.148369 11.292224 12.113451 36 H 8.435850 10.162559 10.406239 11.525261 12.330874 37 H 6.604225 7.981353 8.020011 9.136663 9.901646 38 O 6.488788 7.772265 7.504966 8.765068 9.489882 39 H 6.098149 7.458548 7.280901 8.535831 9.290639 26 27 28 29 30 26 H 0.000000 27 H 1.789206 0.000000 28 H 4.454037 4.448551 0.000000 29 H 6.035309 6.038833 2.487401 0.000000 30 H 8.691716 7.935302 6.561508 4.868442 0.000000 31 O 11.129140 10.477448 8.427073 6.360690 2.649375 32 H 11.562452 10.857924 9.136814 7.118831 2.923648 33 H 11.396393 11.036896 8.906960 6.570604 3.685113 34 H 10.212214 10.079897 7.209935 4.747174 4.033307 35 O 11.593912 11.248617 8.201626 5.904730 4.491269 36 H 11.894683 11.406871 8.515204 6.336543 4.315159 37 H 9.598914 8.998709 6.219804 4.297515 2.776534 38 O 9.132614 8.870648 5.348683 3.197726 4.188507 39 H 8.798923 8.719405 5.140861 2.811779 4.529561 31 32 33 34 35 31 O 0.000000 32 H 0.970126 0.000000 33 H 2.077921 2.265656 0.000000 34 H 3.300234 4.036355 2.431768 0.000000 35 O 2.736251 3.567825 2.708620 2.019372 0.000000 36 H 2.257391 3.068334 2.866891 2.805162 0.972340 37 H 2.652961 3.561109 3.833311 3.052441 2.690352 38 O 4.239666 5.182343 4.611599 2.689090 2.966330 39 H 4.733355 5.634941 4.715913 2.496110 3.346817 36 37 38 39 36 H 0.000000 37 H 2.533454 0.000000 38 O 3.387100 2.015412 0.000000 39 H 3.960340 2.805306 0.972224 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335632 1.304334 0.370021 2 6 0 3.577378 0.742681 -0.349221 3 6 0 3.892425 -0.673281 0.158835 4 8 0 2.799805 -1.554208 0.054430 5 6 0 1.613286 -1.125578 0.730851 6 6 0 1.188921 0.286533 0.313372 7 1 0 0.372156 0.621255 0.968280 8 8 0 0.743344 0.286308 -1.052279 9 6 0 -0.285904 -0.651092 -1.334160 10 8 0 0.093610 -1.967987 -0.987049 11 6 0 0.503256 -2.108861 0.371490 12 1 0 -0.345095 -1.956159 1.054544 13 1 0 0.860200 -3.136739 0.470711 14 1 0 -0.344824 -0.664980 -2.426893 15 6 0 -1.631039 -0.240668 -0.739041 16 6 0 -1.930674 1.105773 -0.477662 17 6 0 -3.184256 1.480679 -0.014073 18 6 0 -4.179763 0.513728 0.192812 19 6 0 -3.897497 -0.831968 -0.071563 20 6 0 -2.630534 -1.193959 -0.535887 21 1 0 -2.417714 -2.238284 -0.745230 22 1 0 -4.648345 -1.599915 0.076882 23 8 0 -5.377295 0.981163 0.649792 24 6 0 -6.417361 0.046428 0.886217 25 1 0 -7.273271 0.631581 1.226873 26 1 0 -6.690392 -0.495585 -0.029111 27 1 0 -6.142068 -0.678327 1.664171 28 1 0 -3.419761 2.519436 0.196873 29 1 0 -1.167636 1.862962 -0.630252 30 1 0 1.778176 -1.142164 1.817836 31 8 0 4.332858 -0.515068 1.502333 32 1 0 4.693263 -1.365054 1.800289 33 1 0 4.680611 -1.126914 -0.452781 34 1 0 3.359240 0.671185 -1.419381 35 8 0 4.715999 1.571907 -0.225326 36 1 0 5.016944 1.478761 0.694566 37 1 0 2.589778 1.483232 1.420672 38 8 0 1.917579 2.552845 -0.149668 39 1 0 1.568306 2.367522 -1.037858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7764990 0.1502407 0.1367775 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1818.2528956151 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 4.16D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556757/Gau-31455.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000337 0.000010 -0.000002 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1070.83179175 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000574 -0.000000697 0.000008390 2 6 0.000000547 -0.000008385 0.000005590 3 6 -0.000006110 -0.000001111 0.000008025 4 8 -0.000000588 0.000008494 -0.000008698 5 6 -0.000004512 0.000003387 0.000010792 6 6 0.000013973 -0.000003898 0.000003662 7 1 0.000003411 -0.000001482 0.000002161 8 8 -0.000007020 -0.000002697 0.000021995 9 6 -0.000003159 -0.000095733 0.000090196 10 8 -0.000034942 0.000011586 -0.000051015 11 6 0.000001742 -0.000018081 0.000000474 12 1 -0.000000309 0.000007492 -0.000008587 13 1 -0.000002191 0.000000112 -0.000000336 14 1 0.000000273 0.000011776 -0.000014016 15 6 -0.000337073 -0.000145075 -0.000130790 16 6 0.000103081 0.000011862 0.000594084 17 6 -0.000034441 0.000198085 -0.000959239 18 6 0.000389567 -0.000010879 0.000468697 19 6 0.000122031 0.000093401 -0.000363576 20 6 0.000049513 0.000080937 -0.000048345 21 1 -0.000034651 -0.000035406 -0.000020575 22 1 -0.000004665 -0.000120050 0.000058297 23 8 -0.000261047 -0.000277955 0.000347669 24 6 0.000201106 0.000454738 -0.000155500 25 1 -0.000008112 0.000020234 -0.000114186 26 1 -0.000100587 -0.000094035 -0.000170193 27 1 -0.000105737 -0.000077511 0.000201533 28 1 0.000048524 -0.000009807 0.000177280 29 1 0.000006915 -0.000009681 0.000062386 30 1 0.000000751 0.000003019 -0.000004634 31 8 -0.000003125 -0.000007238 -0.000001570 32 1 0.000003697 0.000002354 -0.000001321 33 1 0.000001209 -0.000002179 0.000000062 34 1 -0.000001696 0.000000740 -0.000002997 35 8 0.000006224 0.000003726 -0.000008446 36 1 0.000000245 0.000001117 0.000003573 37 1 0.000001954 0.000003948 -0.000005771 38 8 -0.000010180 -0.000004614 0.000009707 39 1 0.000004807 0.000009503 -0.000004775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959239 RMS 0.000153434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499924 RMS 0.000083844 Search for a local minimum. Step number 6 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 7.20D-06 DEPred=-4.69D-06 R=-1.53D+00 Trust test=-1.53D+00 RLast= 3.99D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00368 0.00379 0.00508 0.00662 0.01093 Eigenvalues --- 0.01304 0.01395 0.01404 0.01452 0.01497 Eigenvalues --- 0.01509 0.01855 0.02078 0.02093 0.02111 Eigenvalues --- 0.02122 0.02134 0.02144 0.02146 0.02308 Eigenvalues --- 0.03034 0.03141 0.03829 0.04363 0.04670 Eigenvalues --- 0.04805 0.04892 0.05281 0.05305 0.05725 Eigenvalues --- 0.06165 0.06615 0.06732 0.06895 0.07058 Eigenvalues --- 0.07242 0.07764 0.08328 0.08792 0.09138 Eigenvalues --- 0.09490 0.10146 0.10257 0.11152 0.11480 Eigenvalues --- 0.11779 0.12373 0.12731 0.15275 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.16094 0.16425 0.16899 0.17093 0.17341 Eigenvalues --- 0.18701 0.19079 0.19720 0.20700 0.21085 Eigenvalues --- 0.22102 0.23207 0.24943 0.25491 0.25988 Eigenvalues --- 0.27120 0.27746 0.28332 0.28502 0.29101 Eigenvalues --- 0.29185 0.32397 0.33692 0.33736 0.33781 Eigenvalues --- 0.34140 0.34171 0.34285 0.34304 0.34335 Eigenvalues --- 0.34526 0.34800 0.34843 0.35016 0.35255 Eigenvalues --- 0.35294 0.35434 0.36530 0.37844 0.39348 Eigenvalues --- 0.39804 0.40808 0.41617 0.41944 0.42036 Eigenvalues --- 0.42189 0.42702 0.43151 0.43404 0.43429 Eigenvalues --- 0.46154 0.46646 0.48698 0.52900 0.52934 Eigenvalues --- 0.53348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.80449489D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.36950 0.35859 0.27191 Iteration 1 RMS(Cart)= 0.00679081 RMS(Int)= 0.00006329 Iteration 2 RMS(Cart)= 0.00007337 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91208 -0.00000 0.00000 0.00000 0.00001 2.91208 R2 2.89941 -0.00000 -0.00003 0.00005 0.00002 2.89942 R3 2.07049 -0.00000 0.00000 -0.00000 -0.00000 2.07049 R4 2.67490 0.00000 -0.00004 0.00003 -0.00001 2.67488 R5 2.90448 -0.00000 0.00002 -0.00002 -0.00000 2.90448 R6 2.06831 0.00000 0.00002 -0.00001 0.00000 2.06831 R7 2.67209 -0.00001 -0.00005 0.00003 -0.00002 2.67207 R8 2.65958 0.00001 0.00010 -0.00008 0.00002 2.65961 R9 2.68846 0.00000 -0.00011 0.00009 -0.00002 2.68845 R10 2.07103 -0.00000 -0.00001 0.00001 -0.00000 2.07103 R11 2.70508 -0.00000 -0.00008 0.00005 -0.00003 2.70505 R12 2.89593 -0.00001 -0.00003 0.00002 -0.00001 2.89592 R13 2.88340 -0.00001 -0.00007 0.00004 -0.00003 2.88337 R14 2.07784 -0.00000 0.00001 -0.00001 -0.00000 2.07784 R15 2.07702 -0.00000 -0.00004 0.00005 0.00001 2.07703 R16 2.71460 0.00001 0.00013 -0.00013 0.00001 2.71461 R17 2.68416 0.00001 -0.00042 0.00033 -0.00009 2.68407 R18 2.67163 -0.00005 -0.00019 0.00007 -0.00012 2.67151 R19 2.06813 0.00000 0.00003 -0.00001 0.00002 2.06815 R20 2.88578 0.00007 0.00068 -0.00047 0.00021 2.88599 R21 2.69462 -0.00000 0.00004 -0.00002 0.00002 2.69464 R22 2.07834 0.00001 0.00002 -0.00001 0.00001 2.07835 R23 2.06473 -0.00000 -0.00001 0.00001 -0.00000 2.06472 R24 2.65303 -0.00033 -0.00141 0.00072 -0.00068 2.65235 R25 2.63820 0.00025 0.00094 -0.00042 0.00052 2.63872 R26 2.62321 0.00044 0.00165 -0.00082 0.00083 2.62404 R27 2.05176 0.00002 0.00010 -0.00003 0.00007 2.05183 R28 2.65157 -0.00012 -0.00058 0.00036 -0.00022 2.65134 R29 2.05188 -0.00014 -0.00057 0.00024 -0.00033 2.05155 R30 2.64593 -0.00019 -0.00011 -0.00023 -0.00034 2.64559 R31 2.57822 -0.00010 -0.00011 0.00000 -0.00010 2.57812 R32 2.64010 0.00010 -0.00013 0.00021 0.00009 2.64018 R33 2.04889 -0.00009 -0.00026 0.00013 -0.00013 2.04876 R34 2.05253 -0.00005 -0.00012 0.00000 -0.00011 2.05242 R35 2.68006 0.00026 0.00116 -0.00042 0.00074 2.68080 R36 2.06234 0.00011 0.00025 -0.00000 0.00025 2.06259 R37 2.07539 -0.00015 -0.00043 0.00016 -0.00026 2.07512 R38 2.07549 -0.00004 -0.00039 0.00021 -0.00018 2.07531 R39 1.83327 0.00000 -0.00000 0.00001 0.00000 1.83327 R40 1.83746 -0.00000 -0.00000 0.00000 -0.00000 1.83746 R41 1.83724 0.00001 -0.00002 0.00002 -0.00000 1.83723 A1 1.92115 0.00000 -0.00002 0.00006 0.00003 1.92119 A2 1.89670 0.00000 -0.00004 0.00004 -0.00000 1.89669 A3 1.96937 -0.00000 0.00013 -0.00013 -0.00000 1.96937 A4 1.89345 -0.00000 0.00000 -0.00002 -0.00002 1.89343 A5 1.92924 -0.00000 0.00003 -0.00002 0.00001 1.92926 A6 1.85100 0.00000 -0.00011 0.00008 -0.00003 1.85097 A7 1.92481 -0.00000 -0.00005 0.00007 0.00002 1.92483 A8 1.89607 -0.00000 0.00003 -0.00004 -0.00002 1.89605 A9 1.97603 0.00000 0.00001 -0.00002 -0.00001 1.97602 A10 1.87955 0.00000 -0.00003 0.00004 0.00001 1.87956 A11 1.92436 -0.00000 0.00003 -0.00004 -0.00001 1.92435 A12 1.85925 0.00000 0.00002 -0.00001 0.00001 1.85925 A13 1.97467 -0.00000 -0.00009 0.00007 -0.00003 1.97465 A14 1.84748 0.00000 0.00003 -0.00003 0.00001 1.84748 A15 1.92226 0.00000 0.00003 -0.00001 0.00002 1.92228 A16 1.96060 -0.00000 0.00005 -0.00005 0.00000 1.96060 A17 1.83159 0.00000 -0.00005 0.00005 -0.00000 1.83159 A18 1.92879 -0.00000 0.00004 -0.00003 0.00001 1.92880 A19 2.00537 0.00000 -0.00002 0.00000 -0.00002 2.00535 A20 1.95705 -0.00000 -0.00005 0.00005 0.00000 1.95705 A21 1.87418 0.00000 0.00002 -0.00003 -0.00001 1.87417 A22 1.91593 0.00000 0.00008 -0.00005 0.00003 1.91596 A23 1.90519 -0.00000 -0.00007 0.00008 0.00001 1.90521 A24 1.90153 0.00000 -0.00002 0.00001 -0.00001 1.90152 A25 1.90943 -0.00000 0.00004 -0.00006 -0.00002 1.90942 A26 1.97605 0.00000 -0.00003 0.00003 -0.00000 1.97604 A27 1.90855 0.00000 0.00001 0.00001 0.00003 1.90858 A28 1.84111 -0.00000 -0.00002 0.00001 -0.00000 1.84110 A29 1.90083 -0.00000 0.00005 -0.00001 0.00004 1.90087 A30 1.92276 0.00000 0.00000 -0.00002 -0.00001 1.92274 A31 1.91347 -0.00000 -0.00002 -0.00003 -0.00005 1.91342 A32 1.99713 -0.00001 0.00013 -0.00015 -0.00002 1.99710 A33 1.95141 0.00000 0.00026 -0.00017 0.00009 1.95150 A34 1.81887 -0.00001 0.00025 -0.00017 0.00008 1.81895 A35 1.96446 0.00007 0.00008 0.00000 0.00008 1.96454 A36 1.82118 0.00002 0.00004 0.00010 0.00014 1.82132 A37 1.97265 -0.00006 -0.00024 -0.00004 -0.00028 1.97237 A38 1.92314 -0.00002 -0.00038 0.00030 -0.00008 1.92306 A39 1.98566 0.00001 0.00001 -0.00006 -0.00004 1.98561 A40 1.94950 -0.00001 -0.00016 0.00014 -0.00002 1.94948 A41 1.90225 0.00001 0.00010 -0.00008 0.00003 1.90227 A42 1.92537 -0.00000 0.00011 -0.00008 0.00003 1.92541 A43 1.93520 -0.00000 -0.00008 0.00004 -0.00005 1.93516 A44 1.84763 0.00000 -0.00001 0.00000 -0.00000 1.84763 A45 1.90309 -0.00000 0.00004 -0.00003 0.00001 1.90311 A46 2.11567 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0.00025 2.06456 A65 1.84814 0.00008 0.00013 0.00043 0.00057 1.84870 A66 1.94836 0.00004 -0.00082 0.00029 -0.00053 1.94783 A67 1.94893 -0.00030 -0.00117 0.00019 -0.00098 1.94795 A68 1.90688 -0.00006 0.00026 -0.00014 0.00012 1.90700 A69 1.90636 0.00013 0.00052 -0.00010 0.00042 1.90678 A70 1.90391 0.00011 0.00109 -0.00065 0.00044 1.90436 A71 1.88348 -0.00000 0.00007 -0.00006 0.00000 1.88348 A72 1.85037 0.00000 0.00002 -0.00001 0.00001 1.85037 A73 1.84770 -0.00001 0.00015 -0.00016 -0.00001 1.84770 D1 -0.87501 0.00000 -0.00014 0.00023 0.00008 -0.87493 D2 1.18115 0.00000 -0.00020 0.00029 0.00009 1.18124 D3 -3.04043 0.00000 -0.00016 0.00024 0.00008 -3.04035 D4 1.19627 -0.00000 -0.00018 0.00026 0.00008 1.19634 D5 -3.03076 -0.00000 -0.00024 0.00032 0.00008 -3.03067 D6 -0.96916 -0.00000 -0.00019 0.00027 0.00008 -0.96908 D7 -3.03919 0.00000 -0.00026 0.00030 0.00004 -3.03915 D8 -0.98303 0.00000 -0.00032 0.00037 0.00005 -0.98298 D9 1.07857 0.00000 -0.00027 0.00031 0.00004 1.07862 D10 0.85388 -0.00000 0.00014 -0.00023 -0.00009 0.85379 D11 2.97672 -0.00000 0.00020 -0.00022 -0.00003 2.97670 D12 -1.24992 -0.00000 0.00017 -0.00024 -0.00007 -1.24999 D13 -1.21939 -0.00000 0.00020 -0.00030 -0.00010 -1.21948 D14 0.90345 -0.00000 0.00026 -0.00029 -0.00003 0.90342 D15 2.96000 -0.00000 0.00023 -0.00031 -0.00008 2.95992 D16 3.04114 -0.00000 0.00031 -0.00037 -0.00006 3.04108 D17 -1.11920 -0.00000 0.00037 -0.00036 0.00001 -1.11920 D18 0.93734 -0.00000 0.00034 -0.00038 -0.00004 0.93730 D19 1.21057 0.00001 -0.00215 0.00197 -0.00019 1.21038 D20 -0.94915 0.00000 -0.00224 0.00200 -0.00024 -0.94939 D21 -2.99811 0.00001 -0.00220 0.00199 -0.00021 -2.99832 D22 0.95378 -0.00000 0.00011 -0.00013 -0.00002 0.95376 D23 -1.20052 -0.00000 0.00008 -0.00009 -0.00001 -1.20053 D24 2.99738 -0.00000 0.00000 -0.00004 -0.00003 2.99735 D25 -1.11253 -0.00000 0.00013 -0.00014 -0.00002 -1.11254 D26 3.01636 0.00000 0.00010 -0.00011 -0.00001 3.01635 D27 0.93107 0.00000 0.00002 -0.00005 -0.00003 0.93104 D28 -3.13446 -0.00000 0.00011 -0.00013 -0.00002 -3.13448 D29 0.99443 -0.00000 0.00008 -0.00010 -0.00001 0.99442 D30 -1.09086 -0.00000 0.00000 -0.00004 -0.00003 -1.09090 D31 1.26488 0.00000 -0.00003 0.00009 0.00006 1.26494 D32 -0.90079 0.00000 0.00001 0.00004 0.00005 -0.90074 D33 -2.93542 0.00000 0.00002 0.00002 0.00004 -2.93538 D34 -0.99377 -0.00000 -0.00014 0.00007 -0.00007 -0.99384 D35 1.09685 -0.00000 -0.00013 0.00005 -0.00008 1.09677 D36 -3.08996 -0.00000 -0.00009 0.00001 -0.00007 -3.09003 D37 -2.96331 -0.00000 0.00062 -0.00058 0.00004 -2.96327 D38 1.15673 -0.00000 0.00069 -0.00062 0.00007 1.15680 D39 -0.88232 -0.00000 0.00070 -0.00063 0.00007 -0.88225 D40 0.93316 0.00000 0.00015 -0.00006 0.00009 0.93325 D41 3.02590 0.00000 0.00005 0.00005 0.00010 3.02600 D42 -1.18302 -0.00000 0.00015 -0.00006 0.00008 -1.18294 D43 -0.86539 -0.00000 -0.00014 0.00014 0.00001 -0.86538 D44 -2.99255 -0.00000 -0.00017 0.00011 -0.00006 -2.99261 D45 1.19140 -0.00000 -0.00018 0.00017 -0.00001 1.19139 D46 -2.93995 -0.00000 -0.00009 0.00010 0.00001 -2.93994 D47 1.21607 -0.00000 -0.00012 0.00007 -0.00005 1.21602 D48 -0.88316 -0.00000 -0.00013 0.00012 -0.00000 -0.88316 D49 1.25905 0.00000 -0.00008 0.00012 0.00004 1.25909 D50 -0.86811 0.00000 -0.00011 0.00009 -0.00003 -0.86814 D51 -2.96734 0.00000 -0.00012 0.00014 0.00002 -2.96732 D52 -1.23409 0.00000 0.00049 -0.00046 0.00003 -1.23406 D53 2.90478 0.00000 0.00064 -0.00055 0.00009 2.90487 D54 0.81581 -0.00000 0.00045 -0.00042 0.00004 0.81585 D55 0.89138 0.00000 0.00041 -0.00037 0.00004 0.89142 D56 -1.25294 0.00000 0.00055 -0.00046 0.00009 -1.25285 D57 2.94128 -0.00000 0.00037 -0.00033 0.00004 2.94132 D58 2.97066 -0.00000 0.00037 -0.00035 0.00002 2.97068 D59 0.82634 0.00000 0.00051 -0.00044 0.00007 0.82642 D60 -1.26262 -0.00000 0.00033 -0.00031 0.00002 -1.26260 D61 3.09007 -0.00001 -0.00044 0.00036 -0.00008 3.08999 D62 0.95170 -0.00001 -0.00039 0.00033 -0.00006 0.95164 D63 -1.13989 -0.00001 -0.00044 0.00037 -0.00007 -1.13996 D64 -0.98101 0.00001 0.00055 -0.00055 0.00000 -0.98101 D65 -2.93799 -0.00001 0.00026 -0.00049 -0.00024 -2.93823 D66 1.26153 -0.00002 0.00052 -0.00075 -0.00023 1.26129 D67 0.96792 0.00001 -0.00022 0.00025 0.00003 0.96795 D68 2.92345 0.00001 0.00021 0.00002 0.00023 2.92368 D69 -1.27027 -0.00004 -0.00035 0.00043 0.00008 -1.27019 D70 0.44154 0.00000 -0.00064 -0.00070 -0.00134 0.44020 D71 -2.78406 0.00002 0.00003 -0.00050 -0.00047 -2.78453 D72 2.67293 0.00001 -0.00041 -0.00097 -0.00139 2.67155 D73 -0.55267 0.00003 0.00025 -0.00077 -0.00051 -0.55318 D74 -1.58040 -0.00002 -0.00075 -0.00068 -0.00144 -1.58183 D75 1.47719 -0.00000 -0.00009 -0.00048 -0.00057 1.47662 D76 -0.94775 -0.00001 -0.00018 0.00017 -0.00001 -0.94776 D77 1.17767 -0.00000 -0.00022 0.00020 -0.00003 1.17764 D78 -3.04391 -0.00000 -0.00022 0.00018 -0.00004 -3.04394 D79 3.07176 0.00002 0.00052 -0.00010 0.00042 3.07217 D80 -0.08135 0.00001 0.00078 -0.00034 0.00043 -0.08091 D81 0.01262 -0.00000 -0.00009 -0.00034 -0.00043 0.01219 D82 -3.14048 -0.00001 0.00017 -0.00058 -0.00041 -3.14090 D83 -3.07100 -0.00001 -0.00049 0.00006 -0.00043 -3.07143 D84 0.06878 0.00000 -0.00026 -0.00001 -0.00027 0.06851 D85 -0.01104 0.00000 0.00016 0.00025 0.00041 -0.01063 D86 3.12873 0.00002 0.00039 0.00018 0.00057 3.12930 D87 -0.00759 -0.00001 -0.00000 0.00008 0.00008 -0.00751 D88 3.13362 0.00000 0.00013 0.00007 0.00020 3.13383 D89 -3.13766 -0.00001 -0.00026 0.00033 0.00006 -3.13760 D90 0.00355 0.00001 -0.00012 0.00031 0.00019 0.00373 D91 0.00065 0.00002 0.00002 0.00028 0.00030 0.00095 D92 3.14145 0.00005 0.00052 -0.00021 0.00031 -3.14142 D93 -3.14057 0.00001 -0.00011 0.00029 0.00018 -3.14039 D94 0.00023 0.00003 0.00039 -0.00019 0.00019 0.00042 D95 0.00095 -0.00002 0.00005 -0.00037 -0.00032 0.00063 D96 -3.13887 -0.00004 -0.00020 -0.00048 -0.00068 -3.13955 D97 -3.13977 -0.00004 -0.00049 0.00016 -0.00033 -3.14010 D98 0.00359 -0.00007 -0.00074 0.00005 -0.00069 0.00290 D99 -3.13356 -0.00028 -0.01000 -0.00491 -0.01491 3.13472 D100 0.00719 -0.00026 -0.00947 -0.00543 -0.01490 -0.00771 D101 0.00439 0.00001 -0.00015 0.00011 -0.00004 0.00435 D102 -3.13538 -0.00001 -0.00037 0.00018 -0.00020 -3.13558 D103 -3.13895 0.00003 0.00009 0.00022 0.00031 -3.13863 D104 0.00446 0.00001 -0.00013 0.00029 0.00016 0.00462 D105 -3.12722 -0.00016 -0.00920 -0.00308 -0.01228 -3.13950 D106 -1.05374 -0.00017 -0.00925 -0.00282 -0.01208 -1.06582 D107 1.08281 -0.00021 -0.00928 -0.00332 -0.01259 1.07021 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.057342 0.001800 NO RMS Displacement 0.006797 0.001200 NO Predicted change in Energy=-8.839985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006589 0.012332 -0.031731 2 6 0 -0.009020 0.002358 1.509166 3 6 0 1.427173 -0.000160 2.056583 4 8 0 2.209923 1.059158 1.560667 5 6 0 2.310291 1.117755 0.133941 6 6 0 0.934900 1.122338 -0.541852 7 1 0 1.070835 1.013398 -1.627077 8 8 0 0.249981 2.353754 -0.262471 9 6 0 0.980891 3.522842 -0.603640 10 8 0 2.242523 3.558123 0.033223 11 6 0 3.045828 2.407232 -0.218689 12 1 0 3.352934 2.366988 -1.273990 13 1 0 3.934332 2.520444 0.407033 14 1 0 0.418411 4.337324 -0.136754 15 6 0 1.067771 3.739933 -2.112834 16 6 0 0.098064 3.213652 -2.980409 17 6 0 0.137580 3.483142 -4.342016 18 6 0 1.149180 4.298191 -4.871977 19 6 0 2.118732 4.836451 -4.017455 20 6 0 2.066562 4.554545 -2.650062 21 1 0 2.817127 4.978431 -1.989325 22 1 0 2.910494 5.470904 -4.399533 23 8 0 1.101047 4.503041 -6.219931 24 6 0 2.093914 5.326201 -6.810775 25 1 0 1.864777 5.352893 -7.877592 26 1 0 2.064412 6.347444 -6.408240 27 1 0 3.100787 4.911976 -6.666959 28 1 0 -0.605531 3.073086 -5.018950 29 1 0 -0.687462 2.578466 -2.582400 30 1 0 2.886126 0.256421 -0.234188 31 8 0 1.967607 -1.273461 1.724002 32 1 0 2.811088 -1.371428 2.193139 33 1 0 1.416976 0.140716 3.143385 34 1 0 -0.497047 0.917096 1.859917 35 8 0 -0.741835 -1.078135 2.052223 36 1 0 -0.201793 -1.872198 1.899700 37 1 0 0.390467 -0.951191 -0.384889 38 8 0 -1.285571 0.148458 -0.593332 39 1 0 -1.569734 1.055613 -0.389520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541008 0.000000 3 C 2.525721 1.536985 0.000000 4 O 2.913118 2.458289 1.407403 0.000000 5 C 2.560557 2.917972 2.392945 1.431452 0.000000 6 C 1.534308 2.520321 2.873012 2.459728 1.532454 7 H 2.163304 3.467609 3.837138 3.385458 2.155997 8 O 2.365319 2.955476 3.507806 2.973412 2.435100 9 C 3.687821 4.223468 4.437060 3.502068 2.845307 10 O 4.192405 4.459969 4.173747 2.928989 2.443385 11 C 3.873948 4.254527 3.686793 2.383726 1.525815 12 H 4.276171 4.963886 4.517152 3.324481 2.151733 13 H 4.680845 4.806816 3.919223 2.537679 2.163244 14 H 4.345824 4.656574 4.964081 4.103307 3.744077 15 C 4.399103 5.314869 5.612620 4.688889 3.669832 16 C 4.353335 5.520885 6.120981 5.451896 4.357282 17 C 5.535544 6.809823 7.398548 6.709096 5.509076 18 C 6.565218 7.779113 8.158312 7.279795 6.043390 19 C 6.604489 7.644562 7.795191 6.737337 5.576691 20 C 5.633014 6.506122 6.580780 5.474351 4.429627 21 H 6.032697 6.707298 6.564123 5.322766 4.435082 22 H 7.570097 8.563953 8.591520 7.448375 6.313678 23 O 7.723868 9.012621 9.427930 8.580655 7.300282 24 C 8.862819 10.098864 10.365553 9.396922 8.123232 25 H 9.671194 10.965882 11.293117 10.374778 9.073011 26 H 9.221071 10.355895 10.599593 9.565073 8.379154 27 H 8.809474 10.031165 10.150382 9.128619 7.827722 28 H 5.883474 7.238888 7.977462 7.434652 6.235192 29 H 3.684110 4.882369 5.713244 5.279028 4.301012 30 H 2.896947 3.389056 2.728005 2.079216 1.099546 31 O 2.929412 2.362398 1.422665 2.350852 2.891997 32 H 3.837975 3.210626 1.953009 2.582473 3.269118 33 H 3.476642 2.173311 1.095942 1.994317 3.287762 34 H 2.156519 1.094505 2.140714 2.727163 3.301576 35 O 2.468222 1.413999 2.422116 3.677298 4.221045 36 H 2.706529 1.924483 2.486497 3.811057 4.285824 37 H 1.095655 2.157844 2.817801 3.337230 2.869746 38 O 1.415487 2.464027 3.795144 4.205658 3.794560 39 H 1.923861 2.673983 4.009928 4.253122 3.915669 6 7 8 9 10 6 C 0.000000 7 H 1.099117 0.000000 8 O 1.436507 2.081467 0.000000 9 C 2.401739 2.711608 1.420350 0.000000 10 O 2.823763 3.256543 2.346948 1.413703 0.000000 11 C 2.492269 2.797664 2.796701 2.378390 1.425942 12 H 2.816392 2.676723 3.263689 2.722490 2.088210 13 H 3.442626 3.822094 3.748395 3.278578 2.019586 14 H 3.281311 3.700703 1.994674 1.094417 1.990837 15 C 3.055723 2.769469 2.452370 1.527201 2.453296 16 C 3.319706 2.760237 2.854767 2.554214 3.714747 17 C 4.544267 3.787017 4.234483 3.832519 4.855834 18 C 5.374192 4.617941 5.083006 4.341450 5.079773 19 C 5.222635 4.629010 4.874005 3.830716 4.249405 20 C 4.183927 3.818074 3.720758 2.535928 2.867723 21 H 4.528510 4.347670 4.057240 2.722246 2.537350 22 H 6.139601 5.562393 5.823250 4.682639 4.873832 23 O 6.610396 5.768260 6.390233 5.702451 6.426335 24 C 7.636436 6.820387 7.424003 6.558921 7.070254 25 H 8.519116 7.650522 8.342210 7.552530 8.120646 26 H 7.936752 7.231788 7.550643 6.545668 7.021715 27 H 7.521260 6.687303 7.462511 6.571719 6.889266 28 H 5.120816 4.307821 4.886045 4.713171 5.819891 29 H 2.986001 2.540411 2.512243 2.755129 4.047965 30 H 2.156792 2.410069 3.368807 3.799463 3.374458 31 O 3.455493 4.154956 4.478058 5.421813 5.126258 32 H 4.149594 4.828036 5.144538 5.926675 5.411929 33 H 3.844081 4.861965 4.226023 5.066473 4.693965 34 H 2.803764 3.824481 2.669562 3.878573 4.221028 35 O 3.792460 4.604078 4.256685 5.584835 5.871767 36 H 4.027467 4.731216 4.768411 6.063984 6.240737 37 H 2.149550 2.421888 3.310193 4.518121 4.892733 38 O 2.425198 2.714664 2.707530 4.064901 4.946295 39 H 2.510149 2.916493 2.238900 3.555102 4.579800 11 12 13 14 15 11 C 0.000000 12 H 1.099815 0.000000 13 H 1.092604 1.785332 0.000000 14 H 3.261180 3.713079 3.994804 0.000000 15 C 3.045749 2.794746 4.006751 2.164125 0.000000 16 C 4.119069 3.771324 5.164519 3.074352 1.403563 17 C 5.159197 4.582257 6.155938 4.300317 2.429084 18 C 5.368994 4.640214 6.227793 4.791440 2.816230 19 C 4.603394 3.892056 5.313792 4.266153 2.436074 20 C 3.388435 2.886820 4.119703 3.013354 1.396349 21 H 3.130259 2.760150 3.610038 3.097883 2.146946 22 H 5.184965 4.427083 5.732061 5.066238 3.408941 23 O 6.647518 5.839182 7.474948 6.123602 4.177521 24 C 7.272009 6.402972 7.959658 6.951816 5.063582 25 H 8.290392 7.398499 8.996712 7.940021 6.038981 26 H 7.402634 6.623054 8.036819 6.788331 5.122784 27 H 6.917872 5.968640 7.513693 7.083005 5.123173 28 H 6.067808 5.494793 7.096271 5.146125 3.419084 29 H 4.421980 4.252230 5.504639 3.209006 2.156464 30 H 2.156787 2.398664 2.575985 4.769998 4.355523 31 O 4.299315 4.915278 4.471704 6.110920 6.376922 32 H 4.488907 5.127410 4.427022 6.613861 6.906994 33 H 4.369645 5.312008 4.414501 5.419222 6.379981 34 H 4.369562 5.171644 4.931401 4.064815 5.118575 35 O 5.625942 6.300770 6.125599 5.955249 6.620888 36 H 5.774784 6.378016 6.215375 6.564294 7.014858 37 H 4.284573 4.536190 5.023780 5.294407 5.044916 38 O 4.899330 5.186607 5.820175 4.545175 4.554755 39 H 4.812428 5.170555 5.751084 3.845288 4.139059 16 17 18 19 20 16 C 0.000000 17 C 1.388582 0.000000 18 C 2.420557 1.403031 0.000000 19 C 2.791423 2.421105 1.399987 0.000000 20 C 2.404601 2.780573 2.417481 1.397125 0.000000 21 H 3.389689 3.866654 3.399185 2.149703 1.086094 22 H 3.875418 3.412266 2.168107 1.084159 2.147693 23 O 3.628085 2.344147 1.364280 2.449030 3.698491 24 C 4.808116 3.649503 2.389197 2.836037 4.231753 25 H 5.628501 4.356543 3.264689 3.902801 5.291989 26 H 5.043530 4.023206 2.719778 2.828763 4.163940 27 H 5.048891 4.028339 2.721666 2.826660 4.163273 28 H 2.161124 1.085634 2.145109 3.396184 3.866062 29 H 1.085783 2.143685 3.401892 3.877191 3.390297 30 H 4.905123 5.902583 6.392337 5.989881 4.998199 31 O 6.764678 7.922806 8.672951 8.385595 7.287516 32 H 7.426242 8.568708 9.209907 8.808439 7.689478 33 H 6.977344 8.296982 9.033402 8.591859 7.312173 34 H 5.390462 6.741759 7.711048 7.533070 6.335853 35 O 6.667253 7.903475 8.968020 8.944617 7.856568 36 H 7.054874 8.231273 9.260369 9.241403 8.194436 37 H 4.916110 5.948623 6.947346 7.048350 6.184935 38 O 4.124075 5.215181 6.438563 6.729872 5.905974 39 H 3.761833 4.942676 6.164351 6.407920 5.529486 21 22 23 24 25 21 H 0.000000 22 H 2.461778 0.000000 23 O 4.590093 2.743120 0.000000 24 C 4.887776 2.549869 1.418617 0.000000 25 H 5.976527 3.633778 2.013299 1.091474 0.000000 26 H 4.686959 2.349273 2.089343 1.098108 1.785491 27 H 4.686699 2.343040 2.089503 1.098207 1.785430 28 H 4.952127 4.300656 2.529730 3.946412 4.412683 29 H 4.288789 4.961195 4.487136 5.758928 6.500033 30 H 5.038118 6.673943 7.553106 8.341568 9.243311 31 O 7.320972 9.158230 9.860273 10.789528 11.666608 32 H 7.603535 9.502142 10.402566 11.244689 12.146259 33 H 7.190871 9.356127 10.334476 11.244234 12.199560 34 H 6.503449 8.457494 8.983142 10.066488 10.957809 35 O 8.104463 9.892148 10.147624 11.296448 12.114197 36 H 8.436202 10.163061 10.405261 11.530810 12.331588 37 H 6.604794 7.981930 8.018808 9.143270 9.902305 38 O 6.489188 7.773195 7.504462 8.768496 9.490588 39 H 6.098559 7.459721 7.280901 8.537725 9.291592 26 27 28 29 30 26 H 0.000000 27 H 1.789295 0.000000 28 H 4.447487 4.453565 0.000000 29 H 6.034489 6.039845 2.487597 0.000000 30 H 8.711755 7.943602 6.558904 4.865853 0.000000 31 O 11.145444 10.485798 8.425018 6.358604 2.649288 32 H 11.581115 10.865838 9.134617 7.116691 2.923601 33 H 11.409478 11.038252 8.905788 6.569315 3.685077 34 H 10.218227 10.080233 7.209638 4.746639 4.033314 35 O 11.601452 11.254836 8.200775 5.903679 4.491194 36 H 11.904623 11.415765 8.513904 6.335101 4.315060 37 H 9.610042 9.010381 6.217824 4.295284 2.776571 38 O 9.135807 8.878073 5.348084 3.196727 4.188520 39 H 8.799743 8.723046 5.141158 2.811797 4.529627 31 32 33 34 35 31 O 0.000000 32 H 0.970127 0.000000 33 H 2.077917 2.265633 0.000000 34 H 3.300232 4.036352 2.431777 0.000000 35 O 2.736231 3.567792 2.708634 2.019369 0.000000 36 H 2.257355 3.068278 2.866877 2.805159 0.972339 37 H 2.653046 3.561212 3.833367 3.052430 2.690305 38 O 4.239701 5.182383 4.611603 2.689053 2.966335 39 H 4.733323 5.634914 4.715813 2.495959 3.346701 36 37 38 39 36 H 0.000000 37 H 2.533451 0.000000 38 O 3.387157 2.015386 0.000000 39 H 3.960286 2.805293 0.972223 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336136 1.304615 0.368863 2 6 0 3.577584 0.742519 -0.350554 3 6 0 3.892738 -0.673218 0.158063 4 8 0 2.799989 -1.554103 0.054494 5 6 0 1.613817 -1.125074 0.731241 6 6 0 1.189334 0.286846 0.313257 7 1 0 0.372845 0.621953 0.968320 8 8 0 0.743138 0.285947 -1.052197 9 6 0 -0.286189 -0.651584 -1.333113 10 8 0 0.093384 -1.968281 -0.985564 11 6 0 0.503592 -2.108484 0.372885 12 1 0 -0.344497 -1.955361 1.056180 13 1 0 0.860496 -3.136337 0.472487 14 1 0 -0.345853 -0.665899 -2.425809 15 6 0 -1.631131 -0.241123 -0.737299 16 6 0 -1.929994 1.104896 -0.474804 17 6 0 -3.183652 1.479683 -0.010006 18 6 0 -4.178851 0.512540 0.196653 19 6 0 -3.897526 -0.833049 -0.068322 20 6 0 -2.630779 -1.194568 -0.533738 21 1 0 -2.417884 -2.238711 -0.743599 22 1 0 -4.648192 -1.600976 0.080638 23 8 0 -5.375665 0.980951 0.654350 24 6 0 -6.422805 0.049365 0.873706 25 1 0 -7.273176 0.633234 1.230471 26 1 0 -6.702806 -0.469655 -0.052609 27 1 0 -6.149721 -0.694415 1.634150 28 1 0 -3.418360 2.518312 0.201567 29 1 0 -1.166674 1.861859 -0.627362 30 1 0 1.779176 -1.141122 1.818163 31 8 0 4.333690 -0.514395 1.501309 32 1 0 4.694190 -1.364252 1.799523 33 1 0 4.680646 -1.127216 -0.453636 34 1 0 3.359040 0.670528 -1.420599 35 8 0 4.716295 1.571724 -0.227471 36 1 0 5.017602 1.478965 0.692341 37 1 0 2.590700 1.484082 1.419315 38 8 0 1.917957 2.552870 -0.151319 39 1 0 1.568501 2.367121 -1.039348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7771033 0.1502159 0.1367435 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1818.2537373386 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 4.17D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556757/Gau-31455.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000076 0.000002 0.000024 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1070.83180043 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012620 -0.000006844 0.000005433 2 6 0.000002369 -0.000004246 0.000002942 3 6 -0.000002775 0.000008965 0.000002532 4 8 -0.000003583 -0.000000905 0.000000865 5 6 0.000002528 0.000000096 0.000001583 6 6 0.000010860 -0.000010117 0.000008231 7 1 0.000008590 -0.000010830 0.000014815 8 8 -0.000009113 -0.000002290 0.000014891 9 6 0.000014369 -0.000014460 0.000009523 10 8 -0.000011376 0.000003802 0.000001787 11 6 0.000001833 -0.000003065 -0.000007627 12 1 0.000000283 0.000004767 -0.000003023 13 1 -0.000002311 -0.000002167 0.000000400 14 1 0.000006843 0.000001214 -0.000000668 15 6 -0.000069602 -0.000031038 -0.000055855 16 6 0.000023259 0.000004389 0.000134713 17 6 -0.000007455 0.000053904 -0.000324742 18 6 0.000115861 0.000016879 0.000156903 19 6 0.000029095 0.000058212 -0.000102525 20 6 -0.000001097 0.000001498 0.000022470 21 1 -0.000003452 -0.000009518 0.000003017 22 1 -0.000032072 -0.000022271 0.000043797 23 8 -0.000126552 -0.000075411 0.000052061 24 6 0.000137927 0.000082001 -0.000017450 25 1 -0.000030341 -0.000021465 -0.000003077 26 1 -0.000027390 -0.000030478 0.000005694 27 1 -0.000042257 -0.000015206 -0.000019111 28 1 0.000011761 0.000001345 0.000051751 29 1 -0.000001517 0.000016347 0.000011909 30 1 0.000000327 0.000001136 -0.000001973 31 8 -0.000002219 -0.000010156 -0.000000219 32 1 0.000003279 0.000002308 -0.000002394 33 1 -0.000000312 -0.000002242 0.000000147 34 1 -0.000000918 0.000000877 -0.000001195 35 8 -0.000000450 -0.000000366 -0.000005080 36 1 0.000001019 0.000000757 0.000002819 37 1 0.000003965 0.000003105 -0.000004542 38 8 -0.000014201 0.000000152 0.000008864 39 1 0.000002206 0.000011319 -0.000007665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324742 RMS 0.000046710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206235 RMS 0.000025498 Search for a local minimum. Step number 7 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.69D-06 DEPred=-8.84D-06 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 4.2426D-01 9.0925D-02 Trust test= 9.82D-01 RLast= 3.03D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00369 0.00414 0.00506 0.00661 0.01107 Eigenvalues --- 0.01322 0.01403 0.01418 0.01496 0.01509 Eigenvalues --- 0.01578 0.01854 0.02090 0.02108 0.02122 Eigenvalues --- 0.02130 0.02140 0.02144 0.02177 0.02351 Eigenvalues --- 0.03033 0.03141 0.03830 0.04364 0.04672 Eigenvalues --- 0.04805 0.04894 0.05282 0.05307 0.05722 Eigenvalues --- 0.06165 0.06616 0.06766 0.06897 0.07057 Eigenvalues --- 0.07243 0.07796 0.08333 0.08822 0.09151 Eigenvalues --- 0.09872 0.10159 0.10258 0.11175 0.11496 Eigenvalues --- 0.11782 0.12715 0.14166 0.15284 0.15971 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16082 0.16471 0.16879 0.17124 0.17417 Eigenvalues --- 0.18720 0.19076 0.19727 0.21034 0.21854 Eigenvalues --- 0.22675 0.23152 0.25286 0.25391 0.25991 Eigenvalues --- 0.27745 0.28322 0.28495 0.28787 0.29101 Eigenvalues --- 0.29592 0.32471 0.33692 0.33735 0.33797 Eigenvalues --- 0.34141 0.34171 0.34292 0.34309 0.34526 Eigenvalues --- 0.34598 0.34787 0.34844 0.35043 0.35233 Eigenvalues --- 0.35304 0.35456 0.37641 0.37872 0.38593 Eigenvalues --- 0.39395 0.40831 0.41768 0.41964 0.42059 Eigenvalues --- 0.42522 0.42714 0.43169 0.43404 0.43431 Eigenvalues --- 0.46264 0.46742 0.48284 0.52900 0.52934 Eigenvalues --- 0.53348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-8.29521575D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.39158 0.19483 0.42748 -0.01389 Iteration 1 RMS(Cart)= 0.00121512 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91208 -0.00000 -0.00000 0.00000 0.00000 2.91208 R2 2.89942 -0.00001 -0.00003 0.00002 -0.00001 2.89941 R3 2.07049 0.00000 0.00000 -0.00000 0.00000 2.07049 R4 2.67488 0.00001 -0.00001 0.00001 0.00001 2.67489 R5 2.90448 -0.00000 0.00001 -0.00001 0.00000 2.90448 R6 2.06831 0.00000 0.00001 -0.00000 0.00000 2.06832 R7 2.67207 -0.00000 -0.00001 -0.00000 -0.00001 2.67206 R8 2.65961 0.00000 0.00003 -0.00002 0.00001 2.65962 R9 2.68845 0.00001 -0.00004 0.00003 -0.00001 2.68844 R10 2.07103 -0.00000 -0.00000 0.00000 -0.00000 2.07103 R11 2.70505 0.00000 -0.00002 0.00001 -0.00001 2.70504 R12 2.89592 -0.00001 -0.00001 -0.00001 -0.00002 2.89590 R13 2.88337 -0.00000 -0.00001 -0.00000 -0.00002 2.88336 R14 2.07784 -0.00000 0.00000 -0.00000 0.00000 2.07784 R15 2.07703 -0.00001 -0.00003 0.00001 -0.00002 2.07701 R16 2.71461 0.00002 0.00007 -0.00002 0.00005 2.71465 R17 2.68407 0.00002 -0.00013 0.00010 -0.00003 2.68405 R18 2.67151 -0.00000 0.00000 -0.00003 -0.00003 2.67148 R19 2.06815 -0.00000 -0.00000 0.00000 0.00000 2.06815 R20 2.88599 0.00004 0.00017 -0.00003 0.00014 2.88613 R21 2.69464 -0.00000 0.00000 -0.00000 -0.00000 2.69464 R22 2.07835 0.00000 -0.00000 0.00001 0.00000 2.07835 R23 2.06472 -0.00000 -0.00000 -0.00000 -0.00000 2.06472 R24 2.65235 -0.00005 -0.00013 -0.00008 -0.00021 2.65214 R25 2.63872 0.00002 0.00004 0.00009 0.00013 2.63884 R26 2.62404 0.00013 0.00014 0.00016 0.00030 2.62434 R27 2.05183 -0.00000 -0.00001 0.00001 0.00000 2.05183 R28 2.65134 -0.00007 -0.00011 -0.00009 -0.00021 2.65114 R29 2.05155 -0.00004 -0.00002 -0.00009 -0.00010 2.05145 R30 2.64559 -0.00003 0.00022 -0.00024 -0.00002 2.64557 R31 2.57812 -0.00002 0.00006 -0.00010 -0.00004 2.57808 R32 2.64018 0.00004 -0.00013 0.00014 0.00001 2.64019 R33 2.04876 -0.00005 -0.00003 -0.00009 -0.00012 2.04865 R34 2.05242 -0.00000 0.00004 -0.00006 -0.00002 2.05240 R35 2.68080 0.00005 -0.00002 0.00020 0.00018 2.68098 R36 2.06259 0.00001 -0.00008 0.00011 0.00003 2.06261 R37 2.07512 -0.00003 -0.00001 -0.00008 -0.00009 2.07504 R38 2.07531 -0.00003 -0.00003 -0.00006 -0.00009 2.07522 R39 1.83327 0.00000 -0.00000 0.00000 0.00000 1.83328 R40 1.83746 -0.00000 0.00000 -0.00000 -0.00000 1.83745 R41 1.83723 0.00001 -0.00001 0.00001 0.00000 1.83724 A1 1.92119 0.00000 -0.00004 0.00005 0.00001 1.92120 A2 1.89669 0.00000 -0.00001 0.00002 0.00001 1.89670 A3 1.96937 -0.00000 0.00006 -0.00006 -0.00000 1.96937 A4 1.89343 -0.00000 0.00002 -0.00002 -0.00000 1.89342 A5 1.92926 -0.00000 -0.00000 -0.00002 -0.00002 1.92924 A6 1.85097 0.00000 -0.00003 0.00004 0.00001 1.85098 A7 1.92483 -0.00000 -0.00004 0.00005 0.00000 1.92483 A8 1.89605 -0.00000 0.00002 -0.00003 -0.00001 1.89604 A9 1.97602 -0.00000 0.00001 -0.00002 -0.00001 1.97602 A10 1.87956 0.00000 -0.00002 0.00002 0.00000 1.87956 A11 1.92435 0.00000 0.00002 -0.00002 0.00001 1.92435 A12 1.85925 0.00000 0.00000 -0.00000 0.00000 1.85926 A13 1.97465 -0.00000 -0.00002 0.00001 -0.00001 1.97464 A14 1.84748 0.00000 0.00001 -0.00001 -0.00000 1.84748 A15 1.92228 0.00000 -0.00000 0.00000 0.00000 1.92228 A16 1.96060 0.00000 0.00002 -0.00002 0.00000 1.96060 A17 1.83159 0.00000 -0.00002 0.00002 -0.00000 1.83159 A18 1.92880 -0.00000 0.00001 -0.00001 0.00000 1.92880 A19 2.00535 0.00000 0.00000 -0.00001 -0.00001 2.00534 A20 1.95705 -0.00000 -0.00003 0.00002 -0.00001 1.95705 A21 1.87417 0.00000 0.00002 -0.00000 0.00002 1.87419 A22 1.91596 0.00000 0.00002 0.00000 0.00002 1.91597 A23 1.90521 0.00000 -0.00005 0.00002 -0.00003 1.90518 A24 1.90152 0.00000 0.00000 -0.00000 -0.00000 1.90152 A25 1.90942 0.00000 0.00003 -0.00003 0.00000 1.90942 A26 1.97604 0.00000 -0.00001 0.00002 0.00001 1.97605 A27 1.90858 -0.00000 -0.00002 0.00001 -0.00002 1.90856 A28 1.84110 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-2.93823 0.00002 0.00040 -0.00008 0.00032 -2.93791 D66 1.26129 0.00002 0.00053 -0.00016 0.00037 1.26167 D67 0.96795 0.00001 -0.00014 0.00006 -0.00008 0.96787 D68 2.92368 -0.00000 -0.00011 0.00003 -0.00008 2.92360 D69 -1.27019 -0.00003 -0.00030 0.00001 -0.00030 -1.27049 D70 0.44020 0.00002 0.00122 0.00026 0.00148 0.44168 D71 -2.78453 0.00001 0.00083 0.00052 0.00135 -2.78318 D72 2.67155 0.00003 0.00141 0.00023 0.00163 2.67318 D73 -0.55318 0.00002 0.00102 0.00049 0.00151 -0.55167 D74 -1.58183 0.00000 0.00123 0.00020 0.00143 -1.58041 D75 1.47662 -0.00000 0.00084 0.00046 0.00130 1.47793 D76 -0.94776 -0.00002 -0.00011 -0.00000 -0.00011 -0.94787 D77 1.17764 -0.00001 -0.00011 0.00002 -0.00009 1.17756 D78 -3.04394 -0.00001 -0.00010 0.00002 -0.00008 -3.04402 D79 3.07217 -0.00000 -0.00003 0.00005 0.00002 3.07219 D80 -0.08091 0.00000 0.00005 0.00010 0.00014 -0.08077 D81 0.01219 0.00001 0.00037 -0.00022 0.00015 0.01234 D82 -3.14090 0.00001 0.00044 -0.00017 0.00027 -3.14062 D83 -3.07143 -0.00000 0.00008 -0.00010 -0.00001 -3.07144 D84 0.06851 0.00000 0.00013 -0.00007 0.00006 0.06857 D85 -0.01063 -0.00001 -0.00028 0.00015 -0.00013 -0.01077 D86 3.12930 -0.00000 -0.00023 0.00018 -0.00005 3.12924 D87 -0.00751 -0.00000 -0.00016 0.00014 -0.00001 -0.00752 D88 3.13383 0.00000 -0.00010 0.00013 0.00003 3.13385 D89 -3.13760 -0.00001 -0.00024 0.00010 -0.00014 -3.13774 D90 0.00373 -0.00000 -0.00018 0.00009 -0.00010 0.00364 D91 0.00095 -0.00001 -0.00015 0.00000 -0.00014 0.00081 D92 -3.14142 0.00000 0.00025 -0.00010 0.00015 -3.14127 D93 -3.14039 -0.00001 -0.00020 0.00002 -0.00018 -3.14057 D94 0.00042 0.00000 0.00020 -0.00009 0.00011 0.00054 D95 0.00063 0.00001 0.00023 -0.00007 0.00016 0.00079 D96 -3.13955 0.00001 0.00032 -0.00016 0.00017 -3.13938 D97 -3.14010 -0.00000 -0.00021 0.00005 -0.00016 -3.14026 D98 0.00290 -0.00000 -0.00011 -0.00004 -0.00015 0.00275 D99 3.13472 0.00002 0.00020 0.00093 0.00112 3.13584 D100 -0.00771 0.00003 0.00062 0.00082 0.00143 -0.00627 D101 0.00435 -0.00000 -0.00001 -0.00001 -0.00002 0.00433 D102 -3.13558 -0.00000 -0.00006 -0.00004 -0.00010 -3.13568 D103 -3.13863 -0.00000 -0.00011 0.00008 -0.00003 -3.13866 D104 0.00462 -0.00001 -0.00016 0.00005 -0.00011 0.00451 D105 -3.13950 0.00001 0.00124 -0.00066 0.00058 -3.13891 D106 -1.06582 -0.00000 0.00101 -0.00054 0.00047 -1.06535 D107 1.07021 0.00003 0.00145 -0.00074 0.00071 1.07092 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.006778 0.001800 NO RMS Displacement 0.001215 0.001200 NO Predicted change in Energy=-3.821361D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007049 0.011683 -0.031699 2 6 0 -0.008753 0.001884 1.509197 3 6 0 1.427368 -0.000031 2.056804 4 8 0 2.209784 1.059523 1.560846 5 6 0 2.310334 1.117941 0.134130 6 6 0 0.935043 1.121936 -0.541846 7 1 0 1.071206 1.012840 -1.627016 8 8 0 0.249603 2.353159 -0.262767 9 6 0 0.980123 3.522516 -0.603788 10 8 0 2.241675 3.558232 0.033178 11 6 0 3.045427 2.407628 -0.218621 12 1 0 3.352581 2.367426 -1.273912 13 1 0 3.933858 2.521230 0.407130 14 1 0 0.417381 4.336786 -0.136846 15 6 0 1.067034 3.740037 -2.112994 16 6 0 0.096741 3.215258 -2.980645 17 6 0 0.136535 3.485277 -4.342302 18 6 0 1.149052 4.299328 -4.871754 19 6 0 2.119231 4.836353 -4.017182 20 6 0 2.066707 4.553884 -2.649913 21 1 0 2.817682 4.976598 -1.988908 22 1 0 2.911605 5.470143 -4.398915 23 8 0 1.100428 4.504511 -6.219619 24 6 0 2.094692 5.325562 -6.811281 25 1 0 1.864120 5.353150 -7.877781 26 1 0 2.067999 6.346633 -6.408238 27 1 0 3.100603 4.908643 -6.668904 28 1 0 -0.607144 3.076309 -5.019184 29 1 0 -0.689564 2.580929 -2.582806 30 1 0 2.886527 0.256763 -0.233805 31 8 0 1.968318 -1.273171 1.724456 32 1 0 2.811773 -1.370769 2.193719 33 1 0 1.416981 0.140983 3.143586 34 1 0 -0.497168 0.916484 1.859771 35 8 0 -0.741239 -1.078816 2.052279 36 1 0 -0.200866 -1.872692 1.899956 37 1 0 0.391292 -0.951751 -0.384705 38 8 0 -1.285086 0.147336 -0.593481 39 1 0 -1.569607 1.054400 -0.389754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541009 0.000000 3 C 2.525725 1.536985 0.000000 4 O 2.913110 2.458287 1.407410 0.000000 5 C 2.560553 2.917972 2.392941 1.431447 0.000000 6 C 1.534303 2.520327 2.873008 2.459710 1.532445 7 H 2.163281 3.467590 3.837094 3.385411 2.155950 8 O 2.365319 2.955520 3.507855 2.973444 2.435140 9 C 3.687833 4.223439 4.437017 3.502005 2.845341 10 O 4.192347 4.459896 4.173655 2.928879 2.443343 11 C 3.873917 4.254524 3.686800 2.383734 1.525807 12 H 4.276120 4.963875 4.517186 3.324523 2.151761 13 H 4.680837 4.806854 3.919270 2.537732 2.163234 14 H 4.345796 4.656439 4.963886 4.103087 3.744017 15 C 4.399543 5.315202 5.612946 4.689151 3.670252 16 C 4.355137 5.522281 6.122463 5.453191 4.358963 17 C 5.537502 6.811401 7.400148 6.710425 5.510729 18 C 6.566141 7.779787 8.158852 7.280098 6.043896 19 C 6.604758 7.644690 7.795036 6.736991 5.576424 20 C 5.632835 6.505877 6.580280 5.473712 4.428990 21 H 6.031642 6.706211 6.562591 5.321069 4.433275 22 H 7.569928 8.563652 8.590813 7.447474 6.312819 23 O 7.724723 9.013243 9.428519 8.581041 7.300881 24 C 8.863312 10.099326 10.365819 9.397066 8.123381 25 H 9.671659 10.966270 11.293506 10.375086 9.073413 26 H 9.221679 10.356376 10.599410 9.564514 8.378575 27 H 8.809244 10.031238 10.150506 9.128969 7.827849 28 H 5.885930 7.240851 7.979519 7.436350 6.237270 29 H 3.687064 4.884616 5.715657 5.281169 4.303657 30 H 2.896948 3.389051 2.727998 2.079225 1.099546 31 O 2.929421 2.362396 1.422662 2.350858 2.891976 32 H 3.837985 3.210625 1.953008 2.582486 3.269101 33 H 3.476645 2.173314 1.095942 1.994322 3.287758 34 H 2.156515 1.094506 2.140715 2.727161 3.301589 35 O 2.468215 1.413996 2.422117 3.677300 4.221035 36 H 2.706545 1.924482 2.486484 3.811051 4.285808 37 H 1.095655 2.157852 2.817835 3.337260 2.869762 38 O 1.415490 2.464028 3.795146 4.205630 3.794540 39 H 1.923878 2.673962 4.009904 4.253077 3.915665 6 7 8 9 10 6 C 0.000000 7 H 1.099108 0.000000 8 O 1.436531 2.081505 0.000000 9 C 2.401802 2.711783 1.420336 0.000000 10 O 2.823735 3.256572 2.346942 1.413688 0.000000 11 C 2.492228 2.797599 2.796703 2.378405 1.425941 12 H 2.816320 2.676613 3.263601 2.722472 2.088208 13 H 3.442597 3.822011 3.748433 3.278578 2.019578 14 H 3.281350 3.700907 1.994689 1.094417 1.990755 15 C 3.056203 2.770161 2.452542 1.527276 2.453342 16 C 3.321519 2.762705 2.855424 2.554256 3.715037 17 C 4.546039 3.789371 4.235219 3.832691 4.856106 18 C 5.374916 4.619024 5.083241 4.341372 5.079508 19 C 5.222754 4.629309 4.874156 3.830795 4.248999 20 C 4.183644 3.817896 3.720689 2.535944 2.867213 21 H 4.527332 4.346553 4.056726 2.722046 2.536213 22 H 6.139274 5.562198 5.823192 4.682612 4.873156 23 O 6.611073 5.769283 6.390329 5.702311 6.426146 24 C 7.636824 6.820828 7.424458 6.559437 7.070479 25 H 8.519525 7.651083 8.342365 7.552725 8.120810 26 H 7.936977 7.232083 7.551239 6.546048 7.021195 27 H 7.521280 6.687030 7.463062 6.572931 6.890520 28 H 5.122936 4.310634 4.886764 4.713198 5.820169 29 H 2.988900 2.544159 2.513264 2.755169 4.048537 30 H 2.156781 2.409996 3.368840 3.799527 3.374435 31 O 3.455477 4.154880 4.478092 5.421795 5.126168 32 H 4.149579 4.827958 5.144577 5.926653 5.411838 33 H 3.844079 4.861928 4.226078 5.066402 4.693864 34 H 2.803783 3.824496 2.669620 3.878520 4.220964 35 O 3.792455 4.604041 4.256719 5.584804 5.871691 36 H 4.027466 4.731173 4.768449 6.063970 6.240657 37 H 2.149543 2.421825 3.310192 4.518161 4.892697 38 O 2.425176 2.714664 2.707451 4.064864 4.946205 39 H 2.510172 2.916579 2.238844 3.555071 4.579729 11 12 13 14 15 11 C 0.000000 12 H 1.099818 0.000000 13 H 1.092602 1.785341 0.000000 14 H 3.261130 3.713044 3.994717 0.000000 15 C 3.045981 2.794967 4.006894 2.164098 0.000000 16 C 4.120169 3.772565 5.165478 3.073732 1.403453 17 C 5.160207 4.583401 6.156798 4.299977 2.429104 18 C 5.369024 4.640285 6.227631 4.791252 2.816077 19 C 4.602783 3.891308 5.312927 4.266482 2.436177 20 C 3.387549 2.885731 4.118670 3.013787 1.396415 21 H 3.128161 2.757737 3.607725 3.098539 2.146916 22 H 5.183799 4.425715 5.730546 5.066644 3.408980 23 O 6.647701 5.839464 7.474994 6.123301 4.177309 24 C 7.271960 6.402758 7.959414 6.952635 5.063978 25 H 8.290617 7.398726 8.996852 7.940285 6.039061 26 H 7.401519 6.621596 8.035196 6.789284 5.123026 27 H 6.918401 5.968854 7.514274 7.084807 5.124194 28 H 6.069087 5.496271 7.097443 5.145452 3.418968 29 H 4.423750 4.254141 5.506297 3.207971 2.156360 30 H 2.156780 2.398735 2.575949 4.769976 4.356042 31 O 4.299301 4.915317 4.471708 6.110767 6.377350 32 H 4.488904 5.127479 4.427034 6.613685 6.907403 33 H 4.369663 5.312052 4.414572 5.418967 6.380226 34 H 4.369577 5.171631 4.931467 4.064646 5.118793 35 O 5.625932 6.300753 6.125633 5.955116 6.621230 36 H 5.774766 6.378011 6.215386 6.564176 7.015273 37 H 4.284558 4.536172 5.023781 5.294406 5.045441 38 O 4.899263 5.186496 5.820135 4.545150 4.555094 39 H 4.812385 5.170465 5.751064 3.845275 4.139332 16 17 18 19 20 16 C 0.000000 17 C 1.388742 0.000000 18 C 2.420508 1.402922 0.000000 19 C 2.791563 2.421197 1.399978 0.000000 20 C 2.404594 2.780588 2.417327 1.397130 0.000000 21 H 3.389599 3.866659 3.399091 2.149743 1.086083 22 H 3.875494 3.412318 2.168174 1.084097 2.147648 23 O 3.627742 2.343555 1.364260 2.449247 3.698505 24 C 4.808218 3.649231 2.389384 2.836709 4.232406 25 H 5.628157 4.355813 3.264669 3.903382 5.292493 26 H 5.043784 4.023183 2.719688 2.828554 4.164008 27 H 5.049157 4.027996 2.722051 2.828418 4.164984 28 H 2.161111 1.085578 2.145165 3.396304 3.866025 29 H 1.085783 2.143854 3.401865 3.877332 3.390293 30 H 4.907212 5.904703 6.393099 5.989602 4.997493 31 O 6.766593 7.924886 8.673749 8.385432 7.286930 32 H 7.428127 8.570744 9.210621 8.808136 7.688784 33 H 6.978568 8.298336 9.033786 8.591639 7.311667 34 H 5.391356 6.742847 7.711492 7.533226 6.335723 35 O 6.668704 7.905195 8.968827 8.944823 7.856365 36 H 7.056633 8.233314 9.261326 9.241572 8.194148 37 H 4.918295 5.951024 6.948498 7.048603 6.184674 38 O 4.125547 5.216945 6.439540 6.730377 5.906021 39 H 3.762810 4.943958 6.165143 6.408504 5.529691 21 22 23 24 25 21 H 0.000000 22 H 2.461816 0.000000 23 O 4.590288 2.743678 0.000000 24 C 4.888739 2.551032 1.418713 0.000000 25 H 5.977449 3.635027 2.013185 1.091488 0.000000 26 H 4.687163 2.348890 2.089302 1.098063 1.785534 27 H 4.689032 2.346030 2.089468 1.098158 1.785458 28 H 4.952080 4.300786 2.529151 3.945968 4.411658 29 H 4.288673 4.961272 4.486719 5.758914 6.499482 30 H 5.036067 6.672938 7.554038 8.341638 9.243855 31 O 7.319160 9.157388 9.861196 10.789720 11.667131 32 H 7.601543 9.501098 10.403455 11.244780 12.146779 33 H 7.189412 9.355382 10.334902 11.244489 12.199884 34 H 6.502699 8.457346 8.983474 10.067018 10.958084 35 O 8.103403 9.891918 10.148378 11.296958 12.114627 36 H 8.434907 10.162700 10.406228 11.531266 12.332117 37 H 6.603495 7.981640 8.019968 9.143692 9.902887 38 O 6.488581 7.773404 7.505270 8.769148 9.490997 39 H 6.098297 7.460121 7.281461 8.538496 9.291947 26 27 28 29 30 26 H 0.000000 27 H 1.789422 0.000000 28 H 4.447569 4.452685 0.000000 29 H 6.034783 6.039852 2.487595 0.000000 30 H 8.710920 7.943319 6.561664 4.869084 0.000000 31 O 11.145046 10.485485 8.427791 6.361677 2.649262 32 H 11.580377 10.865566 9.137366 7.119723 2.923579 33 H 11.409262 11.038575 8.907527 6.571334 3.685070 34 H 10.218932 10.080654 7.210892 4.748040 4.033322 35 O 11.602131 11.254708 8.202965 5.905965 4.491173 36 H 11.905088 11.415409 8.516582 6.337880 4.315033 37 H 9.610447 9.009757 6.220975 4.298805 2.776594 38 O 9.137059 8.877785 5.350265 3.199130 4.188519 39 H 8.801253 8.723174 5.142574 2.813226 4.529644 31 32 33 34 35 31 O 0.000000 32 H 0.970128 0.000000 33 H 2.077916 2.265631 0.000000 34 H 3.300230 4.036351 2.431779 0.000000 35 O 2.736228 3.567791 2.708647 2.019369 0.000000 36 H 2.257341 3.068259 2.866867 2.805157 0.972339 37 H 2.653090 3.561260 3.833399 3.052431 2.690291 38 O 4.239730 5.182410 4.611602 2.689023 2.966355 39 H 4.733327 5.634914 4.715775 2.495899 3.346689 36 37 38 39 36 H 0.000000 37 H 2.533469 0.000000 38 O 3.387222 2.015397 0.000000 39 H 3.960314 2.805315 0.972224 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336507 1.304456 0.369723 2 6 0 3.577834 0.742641 -0.350123 3 6 0 3.892879 -0.673425 0.157643 4 8 0 2.800011 -1.554124 0.053661 5 6 0 1.613973 -1.125358 0.730799 6 6 0 1.189599 0.286838 0.313674 7 1 0 0.373264 0.621636 0.969070 8 8 0 0.743218 0.286814 -1.051744 9 6 0 -0.286102 -0.650533 -1.333231 10 8 0 0.093376 -1.967420 -0.986362 11 6 0 0.503574 -2.108400 0.372008 12 1 0 -0.344490 -1.955501 1.055388 13 1 0 0.860322 -3.136359 0.471057 14 1 0 -0.345656 -0.664357 -2.425940 15 6 0 -1.631282 -0.240422 -0.737519 16 6 0 -1.931075 1.105480 -0.476079 17 6 0 -3.185089 1.479713 -0.011320 18 6 0 -4.179317 0.511910 0.196185 19 6 0 -3.897245 -0.833689 -0.067888 20 6 0 -2.630255 -1.194510 -0.533202 21 1 0 -2.416465 -2.238600 -0.742358 22 1 0 -4.647257 -1.602063 0.081613 23 8 0 -5.376198 0.980442 0.653524 24 6 0 -6.422815 0.048715 0.875394 25 1 0 -7.273333 0.633230 1.230792 26 1 0 -6.702601 -0.472629 -0.049626 27 1 0 -6.149118 -0.692815 1.637741 28 1 0 -3.420373 2.518332 0.199376 29 1 0 -1.168371 1.862892 -0.629489 30 1 0 1.779446 -1.142045 1.817694 31 8 0 4.333974 -0.515430 1.500937 32 1 0 4.694411 -1.365497 1.798626 33 1 0 4.680677 -1.127161 -0.454393 34 1 0 3.359186 0.671295 -1.420191 35 8 0 4.716637 1.571656 -0.226656 36 1 0 5.018039 1.478306 0.693064 37 1 0 2.591180 1.483331 1.420249 38 8 0 1.918376 2.553024 -0.149755 39 1 0 1.568877 2.367803 -1.037879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7771230 0.1501959 0.1367280 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1818.2082457178 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 4.17D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556757/Gau-31455.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000160 -0.000002 -0.000014 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1070.83180078 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001424 -0.000000743 0.000001832 2 6 0.000003774 -0.000002498 0.000001275 3 6 -0.000003425 0.000011382 0.000000702 4 8 0.000000009 -0.000002526 0.000002755 5 6 -0.000001333 0.000000002 -0.000001950 6 6 0.000001272 0.000003758 -0.000001578 7 1 0.000000619 0.000000120 -0.000001479 8 8 -0.000006023 -0.000009386 0.000005304 9 6 0.000012035 0.000017557 -0.000008633 10 8 0.000000366 -0.000003678 0.000000265 11 6 0.000000465 -0.000001176 0.000000709 12 1 0.000000074 -0.000001073 0.000000890 13 1 0.000000241 -0.000001540 0.000000271 14 1 -0.000005154 -0.000004790 0.000000811 15 6 0.000020933 0.000011077 0.000000554 16 6 -0.000015674 -0.000003953 0.000005593 17 6 -0.000026254 -0.000010463 -0.000035760 18 6 0.000054962 0.000019561 0.000048057 19 6 -0.000007920 0.000009558 -0.000062610 20 6 -0.000017757 -0.000020632 0.000026523 21 1 -0.000001267 0.000002478 -0.000001821 22 1 -0.000001233 -0.000001701 0.000005440 23 8 -0.000033500 -0.000018272 -0.000002006 24 6 0.000033988 0.000023901 -0.000003442 25 1 -0.000004554 -0.000002876 0.000002283 26 1 -0.000005560 -0.000005763 0.000000879 27 1 -0.000008906 -0.000003595 -0.000001070 28 1 0.000006479 0.000003533 0.000010412 29 1 0.000003586 -0.000000467 0.000009024 30 1 -0.000000514 0.000000073 -0.000001059 31 8 -0.000000791 -0.000010575 0.000000024 32 1 0.000002975 0.000002281 -0.000002469 33 1 0.000000052 -0.000001810 0.000000329 34 1 -0.000000317 0.000000342 -0.000001169 35 8 -0.000001507 -0.000001799 -0.000002714 36 1 0.000000957 0.000000827 0.000002161 37 1 0.000002845 0.000002770 -0.000003902 38 8 -0.000013252 -0.000008825 0.000015837 39 1 0.000007886 0.000008922 -0.000010268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062610 RMS 0.000012995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032765 RMS 0.000005378 Search for a local minimum. Step number 8 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.42D-07 DEPred=-3.82D-07 R= 8.96D-01 Trust test= 8.96D-01 RLast= 4.44D-03 DXMaxT set to 2.52D-01 ITU= 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00371 0.00491 0.00506 0.00661 0.01116 Eigenvalues --- 0.01261 0.01406 0.01415 0.01499 0.01509 Eigenvalues --- 0.01566 0.01867 0.02091 0.02108 0.02122 Eigenvalues --- 0.02133 0.02143 0.02144 0.02291 0.02350 Eigenvalues --- 0.03032 0.03141 0.03836 0.04368 0.04679 Eigenvalues --- 0.04805 0.04895 0.05284 0.05309 0.05722 Eigenvalues --- 0.06165 0.06616 0.06860 0.06907 0.07057 Eigenvalues --- 0.07244 0.07892 0.08331 0.08813 0.09149 Eigenvalues --- 0.09797 0.10178 0.10261 0.11174 0.11504 Eigenvalues --- 0.11788 0.12723 0.14008 0.15286 0.15600 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16070 0.16469 0.16934 0.17109 0.17453 Eigenvalues --- 0.18727 0.19091 0.19724 0.21057 0.21817 Eigenvalues --- 0.22472 0.23172 0.24861 0.25873 0.26087 Eigenvalues --- 0.27753 0.28315 0.28500 0.28989 0.29109 Eigenvalues --- 0.29874 0.32422 0.33694 0.33735 0.33823 Eigenvalues --- 0.34140 0.34171 0.34289 0.34310 0.34425 Eigenvalues --- 0.34526 0.34808 0.34845 0.35011 0.35277 Eigenvalues --- 0.35306 0.35489 0.37420 0.38006 0.38456 Eigenvalues --- 0.39385 0.40839 0.41775 0.42055 0.42183 Eigenvalues --- 0.42544 0.42710 0.43184 0.43402 0.43434 Eigenvalues --- 0.45723 0.46801 0.48407 0.52900 0.52934 Eigenvalues --- 0.53347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-5.44086266D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20338 0.02568 -0.04658 -0.14868 -0.03380 Iteration 1 RMS(Cart)= 0.00022824 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91208 -0.00000 0.00000 -0.00000 -0.00000 2.91208 R2 2.89941 0.00000 0.00001 0.00001 0.00002 2.89943 R3 2.07049 0.00000 -0.00000 0.00000 0.00000 2.07049 R4 2.67489 0.00000 0.00001 0.00000 0.00001 2.67490 R5 2.90448 -0.00000 -0.00001 -0.00001 -0.00001 2.90447 R6 2.06832 -0.00000 -0.00000 0.00000 -0.00000 2.06832 R7 2.67206 0.00000 0.00000 -0.00000 0.00000 2.67207 R8 2.65962 -0.00000 -0.00002 0.00000 -0.00001 2.65961 R9 2.68844 0.00001 0.00002 0.00001 0.00003 2.68847 R10 2.07103 0.00000 0.00000 -0.00000 0.00000 2.07103 R11 2.70504 0.00000 0.00001 -0.00000 0.00001 2.70505 R12 2.89590 -0.00000 0.00000 -0.00001 -0.00001 2.89589 R13 2.88336 -0.00000 0.00001 -0.00001 -0.00000 2.88336 R14 2.07784 -0.00000 -0.00000 0.00000 -0.00000 2.07784 R15 2.07701 0.00000 0.00001 -0.00000 0.00001 2.07702 R16 2.71465 -0.00000 -0.00002 0.00002 -0.00001 2.71464 R17 2.68405 0.00001 0.00007 -0.00002 0.00005 2.68410 R18 2.67148 0.00000 0.00001 -0.00000 0.00001 2.67149 R19 2.06815 -0.00000 -0.00000 -0.00000 -0.00000 2.06815 R20 2.88613 -0.00000 -0.00009 0.00007 -0.00002 2.88612 R21 2.69464 0.00000 -0.00000 0.00001 0.00001 2.69464 R22 2.07835 -0.00000 -0.00000 -0.00000 -0.00000 2.07835 R23 2.06472 0.00000 0.00000 -0.00000 0.00000 2.06472 R24 2.65214 0.00001 0.00012 -0.00008 0.00004 2.65218 R25 2.63884 -0.00001 -0.00007 0.00002 -0.00005 2.63879 R26 2.62434 0.00001 -0.00012 0.00015 0.00002 2.62436 R27 2.05183 0.00000 -0.00000 0.00001 0.00000 2.05183 R28 2.65114 0.00002 0.00004 0.00000 0.00005 2.65118 R29 2.05145 -0.00001 0.00003 -0.00007 -0.00004 2.05140 R30 2.64557 -0.00003 -0.00007 -0.00004 -0.00011 2.64547 R31 2.57808 0.00000 -0.00002 0.00005 0.00003 2.57811 R32 2.64019 0.00003 0.00006 0.00003 0.00009 2.64028 R33 2.04865 -0.00000 0.00001 -0.00003 -0.00002 2.04863 R34 2.05240 -0.00000 -0.00001 0.00000 -0.00000 2.05240 R35 2.68098 0.00002 -0.00005 0.00014 0.00008 2.68106 R36 2.06261 -0.00000 0.00001 -0.00002 -0.00001 2.06261 R37 2.07504 -0.00000 0.00002 -0.00004 -0.00002 2.07502 R38 2.07522 -0.00001 0.00003 -0.00005 -0.00002 2.07519 R39 1.83328 0.00000 0.00000 0.00000 0.00000 1.83328 R40 1.83745 -0.00000 0.00000 -0.00000 -0.00000 1.83745 R41 1.83724 0.00000 0.00000 0.00000 0.00001 1.83725 A1 1.92120 0.00000 0.00002 0.00002 0.00003 1.92123 A2 1.89670 0.00000 0.00001 0.00000 0.00001 1.89672 A3 1.96937 -0.00000 -0.00003 -0.00002 -0.00005 1.96931 A4 1.89342 -0.00000 -0.00001 -0.00001 -0.00001 1.89341 A5 1.92924 0.00000 -0.00001 -0.00000 -0.00001 1.92923 A6 1.85098 0.00000 0.00002 0.00001 0.00003 1.85102 A7 1.92483 0.00000 0.00002 0.00001 0.00003 1.92486 A8 1.89604 -0.00000 -0.00001 -0.00002 -0.00003 1.89601 A9 1.97602 -0.00000 -0.00001 -0.00001 -0.00002 1.97600 A10 1.87956 0.00000 0.00001 0.00001 0.00002 1.87958 A11 1.92435 0.00000 -0.00001 0.00000 -0.00001 1.92435 A12 1.85926 0.00000 -0.00000 0.00001 0.00000 1.85926 A13 1.97464 0.00000 0.00001 -0.00001 0.00001 1.97465 A14 1.84748 -0.00000 -0.00001 -0.00000 -0.00001 1.84747 A15 1.92228 0.00000 -0.00000 0.00001 0.00001 1.92229 A16 1.96060 -0.00000 -0.00001 -0.00000 -0.00001 1.96059 A17 1.83159 0.00000 0.00001 0.00000 0.00001 1.83160 A18 1.92880 -0.00000 -0.00001 -0.00000 -0.00001 1.92879 A19 2.00534 0.00000 -0.00000 -0.00000 -0.00001 2.00534 A20 1.95705 -0.00000 0.00001 -0.00000 0.00001 1.95706 A21 1.87419 -0.00000 -0.00000 0.00000 -0.00000 1.87419 A22 1.91597 0.00000 -0.00001 0.00001 -0.00000 1.91597 A23 1.90518 0.00000 0.00002 -0.00000 0.00001 1.90519 A24 1.90152 -0.00000 0.00000 -0.00001 -0.00001 1.90151 A25 1.90942 -0.00000 -0.00001 0.00000 -0.00001 1.90940 A26 1.97605 -0.00000 0.00001 -0.00001 0.00000 1.97605 A27 1.90856 0.00000 0.00000 0.00001 0.00001 1.90857 A28 1.84109 0.00000 0.00000 -0.00001 -0.00001 1.84108 A29 1.90083 0.00000 -0.00001 0.00001 -0.00000 1.90083 A30 1.92278 -0.00000 0.00000 -0.00001 -0.00001 1.92276 A31 1.91346 0.00000 -0.00000 0.00001 0.00001 1.91346 A32 1.99717 0.00000 -0.00003 0.00003 0.00000 1.99717 A33 1.95153 -0.00000 -0.00004 0.00000 -0.00003 1.95149 A34 1.81898 -0.00000 -0.00003 -0.00006 -0.00009 1.81889 A35 1.96469 -0.00000 0.00002 -0.00004 -0.00002 1.96467 A36 1.82123 0.00000 0.00002 0.00004 0.00006 1.82128 A37 1.97236 0.00001 -0.00002 0.00009 0.00007 1.97243 A38 1.92293 0.00000 0.00005 -0.00004 0.00002 1.92295 A39 1.98565 0.00000 -0.00001 0.00003 0.00002 1.98567 A40 1.94944 0.00000 0.00003 -0.00000 0.00003 1.94946 A41 1.90232 -0.00000 -0.00001 0.00000 -0.00001 1.90231 A42 1.92541 -0.00000 -0.00002 -0.00000 -0.00002 1.92539 A43 1.93515 -0.00000 0.00001 -0.00000 0.00000 1.93516 A44 1.84762 0.00000 -0.00000 0.00000 0.00000 1.84762 A45 1.90312 0.00000 -0.00001 0.00000 -0.00000 1.90312 A46 2.11568 -0.00001 -0.00010 0.00001 -0.00009 2.11559 A47 2.09866 0.00001 0.00013 -0.00007 0.00006 2.09873 A48 2.06593 0.00000 -0.00003 0.00005 0.00002 2.06595 A49 2.11024 -0.00001 0.00001 -0.00003 -0.00002 2.11022 A50 2.08587 -0.00001 -0.00007 -0.00001 -0.00008 2.08579 A51 2.08702 0.00001 0.00006 0.00004 0.00010 2.08713 A52 2.09848 -0.00001 0.00002 -0.00007 -0.00005 2.09843 A53 2.11587 0.00000 0.00008 -0.00007 0.00001 2.11588 A54 2.06883 0.00001 -0.00010 0.00014 0.00004 2.06888 A55 2.08560 0.00002 -0.00002 0.00013 0.00010 2.08571 A56 2.02017 -0.00002 -0.00002 -0.00012 -0.00014 2.02003 A57 2.17741 0.00000 0.00004 -0.00000 0.00004 2.17745 A58 2.08721 -0.00001 0.00002 -0.00010 -0.00008 2.08713 A59 2.11278 0.00001 0.00001 0.00009 0.00009 2.11287 A60 2.08320 0.00000 -0.00003 0.00002 -0.00001 2.08318 A61 2.11885 0.00001 -0.00000 0.00004 0.00003 2.11888 A62 2.08039 -0.00000 0.00009 -0.00008 0.00001 2.08041 A63 2.08394 -0.00000 -0.00008 0.00004 -0.00004 2.08390 A64 2.06473 -0.00002 0.00004 -0.00012 -0.00008 2.06465 A65 1.84843 -0.00001 0.00007 -0.00014 -0.00006 1.84836 A66 1.94770 -0.00001 0.00001 -0.00004 -0.00003 1.94766 A67 1.94783 -0.00001 0.00002 -0.00006 -0.00004 1.94779 A68 1.90711 0.00000 0.00000 0.00003 0.00003 1.90714 A69 1.90687 0.00000 -0.00001 0.00004 0.00003 1.90690 A70 1.90468 0.00001 -0.00009 0.00016 0.00007 1.90475 A71 1.88349 -0.00000 -0.00002 -0.00001 -0.00002 1.88346 A72 1.85038 -0.00000 -0.00000 -0.00000 -0.00000 1.85037 A73 1.84771 -0.00001 -0.00004 -0.00002 -0.00005 1.84766 D1 -0.87489 0.00000 0.00006 0.00004 0.00010 -0.87479 D2 1.18128 0.00000 0.00008 0.00004 0.00012 1.18140 D3 -3.04032 0.00000 0.00007 0.00003 0.00010 -3.04022 D4 1.19638 -0.00000 0.00007 0.00004 0.00011 1.19649 D5 -3.03063 0.00000 0.00009 0.00004 0.00013 -3.03050 D6 -0.96905 -0.00000 0.00007 0.00003 0.00011 -0.96894 D7 -3.03909 0.00000 0.00008 0.00004 0.00013 -3.03896 D8 -0.98292 0.00000 0.00010 0.00005 0.00015 -0.98277 D9 1.07867 0.00000 0.00009 0.00004 0.00013 1.07879 D10 0.85376 -0.00000 -0.00007 -0.00003 -0.00009 0.85367 D11 2.97661 0.00000 -0.00007 -0.00002 -0.00009 2.97652 D12 -1.25006 0.00000 -0.00007 -0.00000 -0.00008 -1.25013 D13 -1.21952 -0.00000 -0.00008 -0.00004 -0.00012 -1.21965 D14 0.90332 -0.00000 -0.00009 -0.00003 -0.00011 0.90321 D15 2.95984 0.00000 -0.00009 -0.00001 -0.00010 2.95974 D16 3.04104 -0.00000 -0.00010 -0.00005 -0.00015 3.04089 D17 -1.11930 -0.00000 -0.00010 -0.00004 -0.00014 -1.11944 D18 0.93722 -0.00000 -0.00011 -0.00002 -0.00013 0.93709 D19 1.21030 0.00001 0.00047 0.00043 0.00090 1.21120 D20 -0.94946 0.00001 0.00048 0.00043 0.00091 -0.94856 D21 -2.99838 0.00001 0.00048 0.00043 0.00091 -2.99747 D22 0.95375 -0.00000 -0.00003 -0.00002 -0.00006 0.95369 D23 -1.20054 -0.00000 -0.00003 -0.00002 -0.00004 -1.20058 D24 2.99733 0.00000 -0.00001 -0.00002 -0.00003 2.99730 D25 -1.11255 -0.00000 -0.00004 -0.00001 -0.00005 -1.11260 D26 3.01635 0.00000 -0.00003 -0.00001 -0.00003 3.01632 D27 0.93104 0.00000 -0.00001 -0.00001 -0.00002 0.93101 D28 -3.13449 -0.00000 -0.00003 -0.00003 -0.00006 -3.13456 D29 0.99441 -0.00000 -0.00003 -0.00002 -0.00005 0.99436 D30 -1.09091 -0.00000 -0.00001 -0.00002 -0.00003 -1.09094 D31 1.26499 0.00000 0.00003 0.00012 0.00015 1.26514 D32 -0.90070 0.00000 0.00002 0.00011 0.00013 -0.90058 D33 -2.93534 0.00000 0.00001 0.00009 0.00010 -2.93524 D34 -0.99387 0.00000 0.00001 -0.00002 -0.00001 -0.99388 D35 1.09674 0.00000 0.00000 -0.00002 -0.00002 1.09672 D36 -3.09006 -0.00000 -0.00000 -0.00003 -0.00003 -3.09009 D37 -2.96326 -0.00000 -0.00014 -0.00012 -0.00026 -2.96352 D38 1.15681 -0.00000 -0.00015 -0.00011 -0.00026 1.15656 D39 -0.88224 -0.00000 -0.00015 -0.00011 -0.00026 -0.88250 D40 0.93328 0.00000 -0.00000 0.00004 0.00003 0.93332 D41 3.02601 0.00000 0.00002 0.00003 0.00005 3.02606 D42 -1.18291 0.00000 -0.00001 0.00004 0.00003 -1.18287 D43 -0.86539 0.00000 0.00003 -0.00001 0.00003 -0.86536 D44 -2.99257 -0.00000 0.00003 -0.00002 0.00001 -2.99256 D45 1.19140 -0.00000 0.00004 -0.00003 0.00001 1.19141 D46 -2.93995 0.00000 0.00002 -0.00001 0.00002 -2.93993 D47 1.21606 0.00000 0.00002 -0.00002 0.00000 1.21606 D48 -0.88316 -0.00000 0.00003 -0.00003 0.00000 -0.88316 D49 1.25910 0.00000 0.00003 -0.00000 0.00003 1.25913 D50 -0.86808 0.00000 0.00003 -0.00001 0.00002 -0.86807 D51 -2.96730 -0.00000 0.00004 -0.00003 0.00001 -2.96729 D52 -1.23392 -0.00000 -0.00009 0.00002 -0.00007 -1.23399 D53 2.90501 -0.00000 -0.00011 0.00002 -0.00009 2.90492 D54 0.81595 -0.00000 -0.00009 0.00002 -0.00007 0.81588 D55 0.89154 -0.00000 -0.00007 0.00002 -0.00006 0.89149 D56 -1.25272 -0.00000 -0.00009 0.00002 -0.00007 -1.25279 D57 2.94141 -0.00000 -0.00007 0.00002 -0.00005 2.94136 D58 2.97078 -0.00000 -0.00007 0.00001 -0.00006 2.97072 D59 0.82652 -0.00000 -0.00009 0.00001 -0.00008 0.82645 D60 -1.26253 0.00000 -0.00007 0.00001 -0.00006 -1.26259 D61 3.08984 -0.00000 0.00006 -0.00002 0.00005 3.08989 D62 0.95147 0.00000 0.00005 0.00000 0.00006 0.95153 D63 -1.14012 0.00000 0.00007 -0.00001 0.00006 -1.14006 D64 -0.98077 -0.00000 -0.00010 0.00006 -0.00004 -0.98081 D65 -2.93791 -0.00000 -0.00008 0.00005 -0.00004 -2.93795 D66 1.26167 0.00000 -0.00014 0.00015 0.00001 1.26168 D67 0.96787 -0.00000 0.00005 -0.00008 -0.00003 0.96784 D68 2.92360 -0.00000 0.00000 -0.00013 -0.00012 2.92348 D69 -1.27049 0.00000 0.00006 -0.00010 -0.00003 -1.27052 D70 0.44168 -0.00000 -0.00001 -0.00007 -0.00009 0.44159 D71 -2.78318 -0.00000 0.00004 -0.00023 -0.00019 -2.78337 D72 2.67318 -0.00000 -0.00006 -0.00003 -0.00009 2.67309 D73 -0.55167 -0.00000 -0.00001 -0.00018 -0.00019 -0.55186 D74 -1.58041 0.00000 -0.00002 0.00005 0.00003 -1.58037 D75 1.47793 0.00000 0.00003 -0.00010 -0.00007 1.47785 D76 -0.94787 -0.00000 0.00003 0.00003 0.00006 -0.94781 D77 1.17756 -0.00000 0.00004 0.00003 0.00007 1.17762 D78 -3.04402 0.00000 0.00003 0.00004 0.00007 -3.04395 D79 3.07219 0.00000 -0.00002 0.00003 0.00000 3.07220 D80 -0.08077 -0.00000 -0.00005 -0.00003 -0.00008 -0.08085 D81 0.01234 0.00000 -0.00008 0.00018 0.00010 0.01245 D82 -3.14062 -0.00000 -0.00011 0.00012 0.00002 -3.14061 D83 -3.07144 0.00000 0.00001 0.00003 0.00003 -3.07141 D84 0.06857 -0.00000 -0.00001 -0.00005 -0.00006 0.06851 D85 -0.01077 -0.00000 0.00005 -0.00012 -0.00007 -0.01084 D86 3.12924 -0.00000 0.00004 -0.00020 -0.00016 3.12908 D87 -0.00752 -0.00000 0.00004 -0.00007 -0.00003 -0.00756 D88 3.13385 -0.00000 0.00003 -0.00005 -0.00002 3.13383 D89 -3.13774 0.00000 0.00007 -0.00001 0.00006 -3.13768 D90 0.00364 0.00000 0.00006 0.00001 0.00007 0.00371 D91 0.00081 -0.00000 0.00003 -0.00010 -0.00007 0.00074 D92 -3.14127 0.00000 -0.00007 0.00024 0.00017 -3.14110 D93 -3.14057 -0.00000 0.00004 -0.00012 -0.00008 -3.14065 D94 0.00054 0.00000 -0.00006 0.00021 0.00015 0.00069 D95 0.00079 0.00000 -0.00006 0.00016 0.00010 0.00090 D96 -3.13938 0.00000 -0.00007 0.00019 0.00012 -3.13926 D97 -3.14026 -0.00000 0.00005 -0.00021 -0.00016 -3.14042 D98 0.00275 -0.00000 0.00003 -0.00018 -0.00014 0.00261 D99 3.13584 0.00000 0.00025 -0.00033 -0.00008 3.13576 D100 -0.00627 0.00000 0.00014 0.00003 0.00017 -0.00610 D101 0.00433 -0.00000 0.00001 -0.00005 -0.00003 0.00429 D102 -3.13568 0.00000 0.00003 0.00003 0.00006 -3.13562 D103 -3.13866 -0.00000 0.00003 -0.00008 -0.00005 -3.13871 D104 0.00451 0.00000 0.00005 -0.00000 0.00005 0.00456 D105 -3.13891 0.00000 0.00001 0.00015 0.00016 -3.13875 D106 -1.06535 0.00000 0.00007 0.00008 0.00015 -1.06520 D107 1.07092 0.00000 -0.00003 0.00021 0.00019 1.07111 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001199 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-2.631444D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5343 -DE/DX = 0.0 ! ! R3 R(1,37) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,38) 1.4155 -DE/DX = 0.0 ! ! R5 R(2,3) 1.537 -DE/DX = 0.0 ! ! R6 R(2,34) 1.0945 -DE/DX = 0.0 ! ! R7 R(2,35) 1.414 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4074 -DE/DX = 0.0 ! ! R9 R(3,31) 1.4227 -DE/DX = 0.0 ! ! R10 R(3,33) 1.0959 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4314 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5324 -DE/DX = 0.0 ! ! R13 R(5,11) 1.5258 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0995 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0991 -DE/DX = 0.0 ! ! R16 R(6,8) 1.4365 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4203 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4137 -DE/DX = 0.0 ! ! R19 R(9,14) 1.0944 -DE/DX = 0.0 ! ! R20 R(9,15) 1.5273 -DE/DX = 0.0 ! ! R21 R(10,11) 1.4259 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0998 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0926 -DE/DX = 0.0 ! ! R24 R(15,16) 1.4035 -DE/DX = 0.0 ! ! R25 R(15,20) 1.3964 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3887 -DE/DX = 0.0 ! ! R27 R(16,29) 1.0858 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4029 -DE/DX = 0.0 ! ! R29 R(17,28) 1.0856 -DE/DX = 0.0 ! ! R30 R(18,19) 1.4 -DE/DX = 0.0 ! ! R31 R(18,23) 1.3643 -DE/DX = 0.0 ! ! R32 R(19,20) 1.3971 -DE/DX = 0.0 ! ! R33 R(19,22) 1.0841 -DE/DX = 0.0 ! ! R34 R(20,21) 1.0861 -DE/DX = 0.0 ! ! R35 R(23,24) 1.4187 -DE/DX = 0.0 ! ! R36 R(24,25) 1.0915 -DE/DX = 0.0 ! ! R37 R(24,26) 1.0981 -DE/DX = 0.0 ! ! R38 R(24,27) 1.0982 -DE/DX = 0.0 ! ! R39 R(31,32) 0.9701 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9723 -DE/DX = 0.0 ! ! R41 R(38,39) 0.9722 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.0764 -DE/DX = 0.0 ! ! A2 A(2,1,37) 108.6731 -DE/DX = 0.0 ! ! A3 A(2,1,38) 112.8364 -DE/DX = 0.0 ! ! A4 A(6,1,37) 108.4851 -DE/DX = 0.0 ! ! A5 A(6,1,38) 110.537 -DE/DX = 0.0 ! ! A6 A(37,1,38) 106.0535 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2848 -DE/DX = 0.0 ! ! A8 A(1,2,34) 108.6352 -DE/DX = 0.0 ! ! A9 A(1,2,35) 113.2173 -DE/DX = 0.0 ! ! A10 A(3,2,34) 107.6908 -DE/DX = 0.0 ! ! A11 A(3,2,35) 110.2573 -DE/DX = 0.0 ! ! A12 A(34,2,35) 106.5275 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.1384 -DE/DX = 0.0 ! ! A14 A(2,3,31) 105.8529 -DE/DX = 0.0 ! ! A15 A(2,3,33) 110.1386 -DE/DX = 0.0 ! ! A16 A(4,3,31) 112.3343 -DE/DX = 0.0 ! ! A17 A(4,3,33) 104.9424 -DE/DX = 0.0 ! ! A18 A(31,3,33) 110.5122 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.8977 -DE/DX = 0.0 ! ! A20 A(4,5,6) 112.1305 -DE/DX = 0.0 ! ! A21 A(4,5,11) 107.3833 -DE/DX = 0.0 ! ! A22 A(4,5,30) 109.7773 -DE/DX = 0.0 ! ! A23 A(6,5,11) 109.1586 -DE/DX = 0.0 ! ! A24 A(6,5,30) 108.9489 -DE/DX = 0.0 ! ! A25 A(11,5,30) 109.4015 -DE/DX = 0.0 ! ! A26 A(1,6,5) 113.2194 -DE/DX = 0.0 ! ! A27 A(1,6,7) 109.3527 -DE/DX = 0.0 ! ! A28 A(1,6,8) 105.4865 -DE/DX = 0.0 ! ! A29 A(5,6,7) 108.9096 -DE/DX = 0.0 ! ! A30 A(5,6,8) 110.1669 -DE/DX = 0.0 ! ! A31 A(7,6,8) 109.633 -DE/DX = 0.0 ! ! A32 A(6,8,9) 114.4296 -DE/DX = 0.0 ! ! A33 A(8,9,10) 111.8142 -DE/DX = 0.0 ! ! A34 A(8,9,14) 104.2199 -DE/DX = 0.0 ! ! A35 A(8,9,15) 112.5682 -DE/DX = 0.0 ! ! A36 A(10,9,14) 104.3487 -DE/DX = 0.0 ! ! A37 A(10,9,15) 113.008 -DE/DX = 0.0 ! ! A38 A(14,9,15) 110.1759 -DE/DX = 0.0 ! ! A39 A(9,10,11) 113.7693 -DE/DX = 0.0 ! ! A40 A(5,11,10) 111.6944 -DE/DX = 0.0 ! ! A41 A(5,11,12) 108.9948 -DE/DX = 0.0 ! ! A42 A(5,11,13) 110.3176 -DE/DX = 0.0 ! ! A43 A(10,11,12) 110.8761 -DE/DX = 0.0 ! ! A44 A(10,11,13) 105.861 -DE/DX = 0.0 ! ! A45 A(12,11,13) 109.0407 -DE/DX = 0.0 ! ! A46 A(9,15,16) 121.2193 -DE/DX = 0.0 ! ! A47 A(9,15,20) 120.2446 -DE/DX = 0.0 ! ! A48 A(16,15,20) 118.3693 -DE/DX = 0.0 ! ! A49 A(15,16,17) 120.9076 -DE/DX = 0.0 ! ! A50 A(15,16,29) 119.5115 -DE/DX = 0.0 ! ! A51 A(17,16,29) 119.5777 -DE/DX = 0.0 ! ! A52 A(16,17,18) 120.2341 -DE/DX = 0.0 ! ! A53 A(16,17,28) 121.2305 -DE/DX = 0.0 ! ! A54 A(18,17,28) 118.5354 -DE/DX = 0.0 ! ! A55 A(17,18,19) 119.4962 -DE/DX = 0.0 ! ! A56 A(17,18,23) 115.7473 -DE/DX = 0.0 ! ! A57 A(19,18,23) 124.7565 -DE/DX = 0.0 ! ! A58 A(18,19,20) 119.5883 -DE/DX = 0.0 ! ! A59 A(18,19,22) 121.0532 -DE/DX = 0.0 ! ! A60 A(20,19,22) 119.3584 -DE/DX = 0.0 ! ! A61 A(15,20,19) 121.401 -DE/DX = 0.0 ! ! A62 A(15,20,21) 119.1978 -DE/DX = 0.0 ! ! A63 A(19,20,21) 119.4011 -DE/DX = 0.0 ! ! A64 A(18,23,24) 118.3002 -DE/DX = 0.0 ! ! A65 A(23,24,25) 105.907 -DE/DX = 0.0 ! ! A66 A(23,24,26) 111.5948 -DE/DX = 0.0 ! ! A67 A(23,24,27) 111.6025 -DE/DX = 0.0 ! ! A68 A(25,24,26) 109.2692 -DE/DX = 0.0 ! ! A69 A(25,24,27) 109.2554 -DE/DX = 0.0 ! ! A70 A(26,24,27) 109.13 -DE/DX = 0.0 ! ! A71 A(3,31,32) 107.9158 -DE/DX = 0.0 ! ! A72 A(2,35,36) 106.0188 -DE/DX = 0.0 ! ! A73 A(1,38,39) 105.8663 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.1275 -DE/DX = 0.0 ! ! D2 D(6,1,2,34) 67.6823 -DE/DX = 0.0 ! ! D3 D(6,1,2,35) -174.1975 -DE/DX = 0.0 ! ! D4 D(37,1,2,3) 68.5477 -DE/DX = 0.0 ! ! D5 D(37,1,2,34) -173.6425 -DE/DX = 0.0 ! ! D6 D(37,1,2,35) -55.5222 -DE/DX = 0.0 ! ! D7 D(38,1,2,3) -174.1268 -DE/DX = 0.0 ! ! D8 D(38,1,2,34) -56.3171 -DE/DX = 0.0 ! ! D9 D(38,1,2,35) 61.8032 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 48.9169 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 170.5471 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -71.623 -DE/DX = 0.0 ! ! D13 D(37,1,6,5) -69.8736 -DE/DX = 0.0 ! ! D14 D(37,1,6,7) 51.7566 -DE/DX = 0.0 ! ! D15 D(37,1,6,8) 169.5864 -DE/DX = 0.0 ! ! D16 D(38,1,6,5) 174.2389 -DE/DX = 0.0 ! ! D17 D(38,1,6,7) -64.1309 -DE/DX = 0.0 ! ! D18 D(38,1,6,8) 53.6989 -DE/DX = 0.0 ! ! D19 D(2,1,38,39) 69.3452 -DE/DX = 0.0 ! ! D20 D(6,1,38,39) -54.4003 -DE/DX = 0.0 ! ! D21 D(37,1,38,39) -171.7947 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 54.6458 -DE/DX = 0.0 ! ! D23 D(1,2,3,31) -68.7857 -DE/DX = 0.0 ! ! D24 D(1,2,3,33) 171.7345 -DE/DX = 0.0 ! ! D25 D(34,2,3,4) -63.7443 -DE/DX = 0.0 ! ! D26 D(34,2,3,31) 172.8242 -DE/DX = 0.0 ! ! D27 D(34,2,3,33) 53.3444 -DE/DX = 0.0 ! ! D28 D(35,2,3,4) -179.5932 -DE/DX = 0.0 ! ! D29 D(35,2,3,31) 56.9752 -DE/DX = 0.0 ! ! D30 D(35,2,3,33) -62.5045 -DE/DX = 0.0 ! ! D31 D(1,2,35,36) 72.4786 -DE/DX = 0.0 ! ! D32 D(3,2,35,36) -51.6064 -DE/DX = 0.0 ! ! D33 D(34,2,35,36) -168.1827 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -56.9444 -DE/DX = 0.0 ! ! D35 D(31,3,4,5) 62.8386 -DE/DX = 0.0 ! ! D36 D(33,3,4,5) -177.0474 -DE/DX = 0.0 ! ! D37 D(2,3,31,32) -169.7825 -DE/DX = 0.0 ! ! D38 D(4,3,31,32) 66.2804 -DE/DX = 0.0 ! ! D39 D(33,3,31,32) -50.5487 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 53.4731 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) 173.3776 -DE/DX = 0.0 ! ! D42 D(3,4,5,30) -67.7756 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -49.5831 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) -171.4616 -DE/DX = 0.0 ! ! D45 D(4,5,6,8) 68.2619 -DE/DX = 0.0 ! ! D46 D(11,5,6,1) -168.4466 -DE/DX = 0.0 ! ! D47 D(11,5,6,7) 69.6749 -DE/DX = 0.0 ! ! D48 D(11,5,6,8) -50.6015 -DE/DX = 0.0 ! ! D49 D(30,5,6,1) 72.141 -DE/DX = 0.0 ! ! D50 D(30,5,6,7) -49.7376 -DE/DX = 0.0 ! ! D51 D(30,5,6,8) -170.014 -DE/DX = 0.0 ! ! D52 D(4,5,11,10) -70.6982 -DE/DX = 0.0 ! ! D53 D(4,5,11,12) 166.4448 -DE/DX = 0.0 ! ! D54 D(4,5,11,13) 46.7505 -DE/DX = 0.0 ! ! D55 D(6,5,11,10) 51.0816 -DE/DX = 0.0 ! ! D56 D(6,5,11,12) -71.7753 -DE/DX = 0.0 ! ! D57 D(6,5,11,13) 168.5304 -DE/DX = 0.0 ! ! D58 D(30,5,11,10) 170.2133 -DE/DX = 0.0 ! ! D59 D(30,5,11,12) 47.3564 -DE/DX = 0.0 ! ! D60 D(30,5,11,13) -72.3379 -DE/DX = 0.0 ! ! D61 D(1,6,8,9) 177.0349 -DE/DX = 0.0 ! ! D62 D(5,6,8,9) 54.5154 -DE/DX = 0.0 ! ! D63 D(7,6,8,9) -65.324 -DE/DX = 0.0 ! ! D64 D(6,8,9,10) -56.1939 -DE/DX = 0.0 ! ! D65 D(6,8,9,14) -168.3297 -DE/DX = 0.0 ! ! D66 D(6,8,9,15) 72.2882 -DE/DX = 0.0 ! ! D67 D(8,9,10,11) 55.455 -DE/DX = 0.0 ! ! D68 D(14,9,10,11) 167.5101 -DE/DX = 0.0 ! ! D69 D(15,9,10,11) -72.7937 -DE/DX = 0.0 ! ! D70 D(8,9,15,16) 25.3062 -DE/DX = 0.0 ! ! D71 D(8,9,15,20) -159.4643 -DE/DX = 0.0 ! ! D72 D(10,9,15,16) 153.162 -DE/DX = 0.0 ! ! D73 D(10,9,15,20) -31.6085 -DE/DX = 0.0 ! ! D74 D(14,9,15,16) -90.5505 -DE/DX = 0.0 ! ! D75 D(14,9,15,20) 84.679 -DE/DX = 0.0 ! ! D76 D(9,10,11,5) -54.3092 -DE/DX = 0.0 ! ! D77 D(9,10,11,12) 67.4691 -DE/DX = 0.0 ! ! D78 D(9,10,11,13) -174.4096 -DE/DX = 0.0 ! ! D79 D(9,15,16,17) 176.0237 -DE/DX = 0.0 ! ! D80 D(9,15,16,29) -4.6278 -DE/DX = 0.0 ! ! D81 D(20,15,16,17) 0.7071 -DE/DX = 0.0 ! ! D82 D(20,15,16,29) -179.9444 -DE/DX = 0.0 ! ! D83 D(9,15,20,19) -175.9806 -DE/DX = 0.0 ! ! D84 D(9,15,20,21) 3.9287 -DE/DX = 0.0 ! ! D85 D(16,15,20,19) -0.6168 -DE/DX = 0.0 ! ! D86 D(16,15,20,21) 179.2925 -DE/DX = 0.0 ! ! D87 D(15,16,17,18) -0.431 -DE/DX = 0.0 ! ! D88 D(15,16,17,28) 179.5564 -DE/DX = 0.0 ! ! D89 D(29,16,17,18) -179.779 -DE/DX = 0.0 ! ! D90 D(29,16,17,28) 0.2084 -DE/DX = 0.0 ! ! D91 D(16,17,18,19) 0.0464 -DE/DX = 0.0 ! ! D92 D(16,17,18,23) -179.9815 -DE/DX = 0.0 ! ! D93 D(28,17,18,19) -179.9413 -DE/DX = 0.0 ! ! D94 D(28,17,18,23) 0.0307 -DE/DX = 0.0 ! ! D95 D(17,18,19,20) 0.0455 -DE/DX = 0.0 ! ! D96 D(17,18,19,22) -179.8731 -DE/DX = 0.0 ! ! D97 D(23,18,19,20) -179.9239 -DE/DX = 0.0 ! ! D98 D(23,18,19,22) 0.1575 -DE/DX = 0.0 ! ! D99 D(17,18,23,24) 179.6703 -DE/DX = 0.0 ! ! D100 D(19,18,23,24) -0.3594 -DE/DX = 0.0 ! ! D101 D(18,19,20,15) 0.2479 -DE/DX = 0.0 ! ! D102 D(18,19,20,21) -179.6613 -DE/DX = 0.0 ! ! D103 D(22,19,20,15) -179.8322 -DE/DX = 0.0 ! ! D104 D(22,19,20,21) 0.2587 -DE/DX = 0.0 ! ! D105 D(18,23,24,25) -179.8466 -DE/DX = 0.0 ! ! D106 D(18,23,24,26) -61.0399 -DE/DX = 0.0 ! ! D107 D(18,23,24,27) 61.3592 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007049 0.011683 -0.031699 2 6 0 -0.008753 0.001884 1.509197 3 6 0 1.427368 -0.000031 2.056804 4 8 0 2.209784 1.059523 1.560846 5 6 0 2.310334 1.117941 0.134130 6 6 0 0.935043 1.121936 -0.541846 7 1 0 1.071206 1.012840 -1.627016 8 8 0 0.249603 2.353159 -0.262767 9 6 0 0.980123 3.522516 -0.603788 10 8 0 2.241675 3.558232 0.033178 11 6 0 3.045427 2.407628 -0.218621 12 1 0 3.352581 2.367426 -1.273912 13 1 0 3.933858 2.521230 0.407130 14 1 0 0.417381 4.336786 -0.136846 15 6 0 1.067034 3.740037 -2.112994 16 6 0 0.096741 3.215258 -2.980645 17 6 0 0.136535 3.485277 -4.342302 18 6 0 1.149052 4.299328 -4.871754 19 6 0 2.119231 4.836353 -4.017182 20 6 0 2.066707 4.553884 -2.649913 21 1 0 2.817682 4.976598 -1.988908 22 1 0 2.911605 5.470143 -4.398915 23 8 0 1.100428 4.504511 -6.219619 24 6 0 2.094692 5.325562 -6.811281 25 1 0 1.864120 5.353150 -7.877781 26 1 0 2.067999 6.346633 -6.408238 27 1 0 3.100603 4.908643 -6.668904 28 1 0 -0.607144 3.076309 -5.019184 29 1 0 -0.689564 2.580929 -2.582806 30 1 0 2.886527 0.256763 -0.233805 31 8 0 1.968318 -1.273171 1.724456 32 1 0 2.811773 -1.370769 2.193719 33 1 0 1.416981 0.140983 3.143586 34 1 0 -0.497168 0.916484 1.859771 35 8 0 -0.741239 -1.078816 2.052279 36 1 0 -0.200866 -1.872692 1.899956 37 1 0 0.391292 -0.951751 -0.384705 38 8 0 -1.285086 0.147336 -0.593481 39 1 0 -1.569607 1.054400 -0.389754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541009 0.000000 3 C 2.525725 1.536985 0.000000 4 O 2.913110 2.458287 1.407410 0.000000 5 C 2.560553 2.917972 2.392941 1.431447 0.000000 6 C 1.534303 2.520327 2.873008 2.459710 1.532445 7 H 2.163281 3.467590 3.837094 3.385411 2.155950 8 O 2.365319 2.955520 3.507855 2.973444 2.435140 9 C 3.687833 4.223439 4.437017 3.502005 2.845341 10 O 4.192347 4.459896 4.173655 2.928879 2.443343 11 C 3.873917 4.254524 3.686800 2.383734 1.525807 12 H 4.276120 4.963875 4.517186 3.324523 2.151761 13 H 4.680837 4.806854 3.919270 2.537732 2.163234 14 H 4.345796 4.656439 4.963886 4.103087 3.744017 15 C 4.399543 5.315202 5.612946 4.689151 3.670252 16 C 4.355137 5.522281 6.122463 5.453191 4.358963 17 C 5.537502 6.811401 7.400148 6.710425 5.510729 18 C 6.566141 7.779787 8.158852 7.280098 6.043896 19 C 6.604758 7.644690 7.795036 6.736991 5.576424 20 C 5.632835 6.505877 6.580280 5.473712 4.428990 21 H 6.031642 6.706211 6.562591 5.321069 4.433275 22 H 7.569928 8.563652 8.590813 7.447474 6.312819 23 O 7.724723 9.013243 9.428519 8.581041 7.300881 24 C 8.863312 10.099326 10.365819 9.397066 8.123381 25 H 9.671659 10.966270 11.293506 10.375086 9.073413 26 H 9.221679 10.356376 10.599410 9.564514 8.378575 27 H 8.809244 10.031238 10.150506 9.128969 7.827849 28 H 5.885930 7.240851 7.979519 7.436350 6.237270 29 H 3.687064 4.884616 5.715657 5.281169 4.303657 30 H 2.896948 3.389051 2.727998 2.079225 1.099546 31 O 2.929421 2.362396 1.422662 2.350858 2.891976 32 H 3.837985 3.210625 1.953008 2.582486 3.269101 33 H 3.476645 2.173314 1.095942 1.994322 3.287758 34 H 2.156515 1.094506 2.140715 2.727161 3.301589 35 O 2.468215 1.413996 2.422117 3.677300 4.221035 36 H 2.706545 1.924482 2.486484 3.811051 4.285808 37 H 1.095655 2.157852 2.817835 3.337260 2.869762 38 O 1.415490 2.464028 3.795146 4.205630 3.794540 39 H 1.923878 2.673962 4.009904 4.253077 3.915665 6 7 8 9 10 6 C 0.000000 7 H 1.099108 0.000000 8 O 1.436531 2.081505 0.000000 9 C 2.401802 2.711783 1.420336 0.000000 10 O 2.823735 3.256572 2.346942 1.413688 0.000000 11 C 2.492228 2.797599 2.796703 2.378405 1.425941 12 H 2.816320 2.676613 3.263601 2.722472 2.088208 13 H 3.442597 3.822011 3.748433 3.278578 2.019578 14 H 3.281350 3.700907 1.994689 1.094417 1.990755 15 C 3.056203 2.770161 2.452542 1.527276 2.453342 16 C 3.321519 2.762705 2.855424 2.554256 3.715037 17 C 4.546039 3.789371 4.235219 3.832691 4.856106 18 C 5.374916 4.619024 5.083241 4.341372 5.079508 19 C 5.222754 4.629309 4.874156 3.830795 4.248999 20 C 4.183644 3.817896 3.720689 2.535944 2.867213 21 H 4.527332 4.346553 4.056726 2.722046 2.536213 22 H 6.139274 5.562198 5.823192 4.682612 4.873156 23 O 6.611073 5.769283 6.390329 5.702311 6.426146 24 C 7.636824 6.820828 7.424458 6.559437 7.070479 25 H 8.519525 7.651083 8.342365 7.552725 8.120810 26 H 7.936977 7.232083 7.551239 6.546048 7.021195 27 H 7.521280 6.687030 7.463062 6.572931 6.890520 28 H 5.122936 4.310634 4.886764 4.713198 5.820169 29 H 2.988900 2.544159 2.513264 2.755169 4.048537 30 H 2.156781 2.409996 3.368840 3.799527 3.374435 31 O 3.455477 4.154880 4.478092 5.421795 5.126168 32 H 4.149579 4.827958 5.144577 5.926653 5.411838 33 H 3.844079 4.861928 4.226078 5.066402 4.693864 34 H 2.803783 3.824496 2.669620 3.878520 4.220964 35 O 3.792455 4.604041 4.256719 5.584804 5.871691 36 H 4.027466 4.731173 4.768449 6.063970 6.240657 37 H 2.149543 2.421825 3.310192 4.518161 4.892697 38 O 2.425176 2.714664 2.707451 4.064864 4.946205 39 H 2.510172 2.916579 2.238844 3.555071 4.579729 11 12 13 14 15 11 C 0.000000 12 H 1.099818 0.000000 13 H 1.092602 1.785341 0.000000 14 H 3.261130 3.713044 3.994717 0.000000 15 C 3.045981 2.794967 4.006894 2.164098 0.000000 16 C 4.120169 3.772565 5.165478 3.073732 1.403453 17 C 5.160207 4.583401 6.156798 4.299977 2.429104 18 C 5.369024 4.640285 6.227631 4.791252 2.816077 19 C 4.602783 3.891308 5.312927 4.266482 2.436177 20 C 3.387549 2.885731 4.118670 3.013787 1.396415 21 H 3.128161 2.757737 3.607725 3.098539 2.146916 22 H 5.183799 4.425715 5.730546 5.066644 3.408980 23 O 6.647701 5.839464 7.474994 6.123301 4.177309 24 C 7.271960 6.402758 7.959414 6.952635 5.063978 25 H 8.290617 7.398726 8.996852 7.940285 6.039061 26 H 7.401519 6.621596 8.035196 6.789284 5.123026 27 H 6.918401 5.968854 7.514274 7.084807 5.124194 28 H 6.069087 5.496271 7.097443 5.145452 3.418968 29 H 4.423750 4.254141 5.506297 3.207971 2.156360 30 H 2.156780 2.398735 2.575949 4.769976 4.356042 31 O 4.299301 4.915317 4.471708 6.110767 6.377350 32 H 4.488904 5.127479 4.427034 6.613685 6.907403 33 H 4.369663 5.312052 4.414572 5.418967 6.380226 34 H 4.369577 5.171631 4.931467 4.064646 5.118793 35 O 5.625932 6.300753 6.125633 5.955116 6.621230 36 H 5.774766 6.378011 6.215386 6.564176 7.015273 37 H 4.284558 4.536172 5.023781 5.294406 5.045441 38 O 4.899263 5.186496 5.820135 4.545150 4.555094 39 H 4.812385 5.170465 5.751064 3.845275 4.139332 16 17 18 19 20 16 C 0.000000 17 C 1.388742 0.000000 18 C 2.420508 1.402922 0.000000 19 C 2.791563 2.421197 1.399978 0.000000 20 C 2.404594 2.780588 2.417327 1.397130 0.000000 21 H 3.389599 3.866659 3.399091 2.149743 1.086083 22 H 3.875494 3.412318 2.168174 1.084097 2.147648 23 O 3.627742 2.343555 1.364260 2.449247 3.698505 24 C 4.808218 3.649231 2.389384 2.836709 4.232406 25 H 5.628157 4.355813 3.264669 3.903382 5.292493 26 H 5.043784 4.023183 2.719688 2.828554 4.164008 27 H 5.049157 4.027996 2.722051 2.828418 4.164984 28 H 2.161111 1.085578 2.145165 3.396304 3.866025 29 H 1.085783 2.143854 3.401865 3.877332 3.390293 30 H 4.907212 5.904703 6.393099 5.989602 4.997493 31 O 6.766593 7.924886 8.673749 8.385432 7.286930 32 H 7.428127 8.570744 9.210621 8.808136 7.688784 33 H 6.978568 8.298336 9.033786 8.591639 7.311667 34 H 5.391356 6.742847 7.711492 7.533226 6.335723 35 O 6.668704 7.905195 8.968827 8.944823 7.856365 36 H 7.056633 8.233314 9.261326 9.241572 8.194148 37 H 4.918295 5.951024 6.948498 7.048603 6.184674 38 O 4.125547 5.216945 6.439540 6.730377 5.906021 39 H 3.762810 4.943958 6.165143 6.408504 5.529691 21 22 23 24 25 21 H 0.000000 22 H 2.461816 0.000000 23 O 4.590288 2.743678 0.000000 24 C 4.888739 2.551032 1.418713 0.000000 25 H 5.977449 3.635027 2.013185 1.091488 0.000000 26 H 4.687163 2.348890 2.089302 1.098063 1.785534 27 H 4.689032 2.346030 2.089468 1.098158 1.785458 28 H 4.952080 4.300786 2.529151 3.945968 4.411658 29 H 4.288673 4.961272 4.486719 5.758914 6.499482 30 H 5.036067 6.672938 7.554038 8.341638 9.243855 31 O 7.319160 9.157388 9.861196 10.789720 11.667131 32 H 7.601543 9.501098 10.403455 11.244780 12.146779 33 H 7.189412 9.355382 10.334902 11.244489 12.199884 34 H 6.502699 8.457346 8.983474 10.067018 10.958084 35 O 8.103403 9.891918 10.148378 11.296958 12.114627 36 H 8.434907 10.162700 10.406228 11.531266 12.332117 37 H 6.603495 7.981640 8.019968 9.143692 9.902887 38 O 6.488581 7.773404 7.505270 8.769148 9.490997 39 H 6.098297 7.460121 7.281461 8.538496 9.291947 26 27 28 29 30 26 H 0.000000 27 H 1.789422 0.000000 28 H 4.447569 4.452685 0.000000 29 H 6.034783 6.039852 2.487595 0.000000 30 H 8.710920 7.943319 6.561664 4.869084 0.000000 31 O 11.145046 10.485485 8.427791 6.361677 2.649262 32 H 11.580377 10.865566 9.137366 7.119723 2.923579 33 H 11.409262 11.038575 8.907527 6.571334 3.685070 34 H 10.218932 10.080654 7.210892 4.748040 4.033322 35 O 11.602131 11.254708 8.202965 5.905965 4.491173 36 H 11.905088 11.415409 8.516582 6.337880 4.315033 37 H 9.610447 9.009757 6.220975 4.298805 2.776594 38 O 9.137059 8.877785 5.350265 3.199130 4.188519 39 H 8.801253 8.723174 5.142574 2.813226 4.529644 31 32 33 34 35 31 O 0.000000 32 H 0.970128 0.000000 33 H 2.077916 2.265631 0.000000 34 H 3.300230 4.036351 2.431779 0.000000 35 O 2.736228 3.567791 2.708647 2.019369 0.000000 36 H 2.257341 3.068259 2.866867 2.805157 0.972339 37 H 2.653090 3.561260 3.833399 3.052431 2.690291 38 O 4.239730 5.182410 4.611602 2.689023 2.966355 39 H 4.733327 5.634914 4.715775 2.495899 3.346689 36 37 38 39 36 H 0.000000 37 H 2.533469 0.000000 38 O 3.387222 2.015397 0.000000 39 H 3.960314 2.805315 0.972224 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336507 1.304456 0.369723 2 6 0 3.577834 0.742641 -0.350123 3 6 0 3.892879 -0.673425 0.157643 4 8 0 2.800011 -1.554124 0.053661 5 6 0 1.613973 -1.125358 0.730799 6 6 0 1.189599 0.286838 0.313674 7 1 0 0.373264 0.621636 0.969070 8 8 0 0.743218 0.286814 -1.051744 9 6 0 -0.286102 -0.650533 -1.333231 10 8 0 0.093376 -1.967420 -0.986362 11 6 0 0.503574 -2.108400 0.372008 12 1 0 -0.344490 -1.955501 1.055388 13 1 0 0.860322 -3.136359 0.471057 14 1 0 -0.345656 -0.664357 -2.425940 15 6 0 -1.631282 -0.240422 -0.737519 16 6 0 -1.931075 1.105480 -0.476079 17 6 0 -3.185089 1.479713 -0.011320 18 6 0 -4.179317 0.511910 0.196185 19 6 0 -3.897245 -0.833689 -0.067888 20 6 0 -2.630255 -1.194510 -0.533202 21 1 0 -2.416465 -2.238600 -0.742358 22 1 0 -4.647257 -1.602063 0.081613 23 8 0 -5.376198 0.980442 0.653524 24 6 0 -6.422815 0.048715 0.875394 25 1 0 -7.273333 0.633230 1.230792 26 1 0 -6.702601 -0.472629 -0.049626 27 1 0 -6.149118 -0.692815 1.637741 28 1 0 -3.420373 2.518332 0.199376 29 1 0 -1.168371 1.862892 -0.629489 30 1 0 1.779446 -1.142045 1.817694 31 8 0 4.333974 -0.515430 1.500937 32 1 0 4.694411 -1.365497 1.798626 33 1 0 4.680677 -1.127161 -0.454393 34 1 0 3.359186 0.671295 -1.420191 35 8 0 4.716637 1.571656 -0.226656 36 1 0 5.018039 1.478306 0.693064 37 1 0 2.591180 1.483331 1.420249 38 8 0 1.918376 2.553024 -0.149755 39 1 0 1.568877 2.367803 -1.037879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7771230 0.1501959 0.1367280 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18195 -19.17037 -19.16546 -19.16173 -19.15941 Alpha occ. eigenvalues -- -19.13918 -19.13793 -10.29209 -10.28859 -10.25132 Alpha occ. eigenvalues -- -10.24729 -10.24511 -10.24373 -10.24109 -10.23499 Alpha occ. eigenvalues -- -10.23120 -10.19398 -10.19250 -10.19209 -10.19120 Alpha occ. eigenvalues -- -10.18753 -1.08726 -1.07222 -1.06789 -1.02746 Alpha occ. eigenvalues -- -1.01692 -1.00832 -1.00040 -0.85520 -0.80581 Alpha occ. eigenvalues -- -0.76688 -0.76404 -0.74935 -0.71252 -0.69497 Alpha occ. eigenvalues -- -0.67212 -0.64404 -0.61993 -0.61091 -0.59440 Alpha occ. eigenvalues -- -0.57330 -0.54265 -0.53133 -0.51954 -0.51839 Alpha occ. eigenvalues -- -0.51206 -0.50828 -0.48227 -0.47935 -0.47226 Alpha occ. eigenvalues -- -0.46634 -0.45786 -0.44885 -0.44177 -0.44104 Alpha occ. eigenvalues -- -0.42669 -0.42118 -0.41585 -0.41234 -0.40053 Alpha occ. eigenvalues -- -0.39179 -0.38821 -0.37817 -0.36373 -0.36037 Alpha occ. eigenvalues -- -0.34414 -0.33724 -0.32964 -0.32679 -0.31976 Alpha occ. eigenvalues -- -0.31556 -0.30999 -0.29323 -0.27984 -0.27564 Alpha occ. eigenvalues -- -0.26134 -0.25477 -0.24291 -0.22150 Alpha virt. eigenvalues -- -0.00623 0.00222 0.05719 0.08173 0.09371 Alpha virt. eigenvalues -- 0.09614 0.10442 0.11006 0.11787 0.12261 Alpha virt. eigenvalues -- 0.13388 0.13805 0.14068 0.14134 0.14635 Alpha virt. eigenvalues -- 0.15073 0.15581 0.16110 0.16350 0.17391 Alpha virt. eigenvalues -- 0.17722 0.18396 0.18705 0.19245 0.20118 Alpha virt. eigenvalues -- 0.20833 0.21777 0.23330 0.23720 0.24945 Alpha virt. eigenvalues -- 0.25316 0.25600 0.27213 0.27649 0.29313 Alpha virt. eigenvalues -- 0.30116 0.30828 0.32579 0.33486 0.34041 Alpha virt. eigenvalues -- 0.35858 0.37404 0.46799 0.49498 0.50284 Alpha virt. eigenvalues -- 0.51614 0.52679 0.53050 0.53388 0.54197 Alpha virt. eigenvalues -- 0.54512 0.54698 0.55134 0.55386 0.56463 Alpha virt. eigenvalues -- 0.57636 0.58131 0.58998 0.59192 0.60349 Alpha virt. eigenvalues -- 0.60917 0.61268 0.62074 0.63501 0.64321 Alpha virt. eigenvalues -- 0.65487 0.65940 0.66801 0.67234 0.69437 Alpha virt. eigenvalues -- 0.69733 0.70542 0.73028 0.73884 0.75378 Alpha virt. eigenvalues -- 0.76261 0.77786 0.78212 0.78992 0.80993 Alpha virt. eigenvalues -- 0.81805 0.82571 0.83119 0.83649 0.84315 Alpha virt. eigenvalues -- 0.85021 0.85384 0.85708 0.86315 0.86772 Alpha virt. eigenvalues -- 0.87689 0.87839 0.88688 0.89333 0.89885 Alpha virt. eigenvalues -- 0.92091 0.92659 0.93057 0.93957 0.95082 Alpha virt. eigenvalues -- 0.95920 0.96540 0.98497 0.99711 1.00650 Alpha virt. eigenvalues -- 1.01833 1.03070 1.03525 1.04809 1.05555 Alpha virt. eigenvalues -- 1.06605 1.08225 1.09436 1.10170 1.12382 Alpha virt. eigenvalues -- 1.13240 1.15611 1.16108 1.17799 1.18940 Alpha virt. eigenvalues -- 1.20090 1.20872 1.21622 1.22840 1.25678 Alpha virt. eigenvalues -- 1.26283 1.28224 1.28715 1.30949 1.32306 Alpha virt. eigenvalues -- 1.33673 1.34982 1.36149 1.37122 1.39093 Alpha virt. eigenvalues -- 1.40753 1.42246 1.43673 1.44591 1.45306 Alpha virt. eigenvalues -- 1.45572 1.47710 1.48437 1.51006 1.51885 Alpha virt. eigenvalues -- 1.52376 1.55255 1.57787 1.59060 1.62816 Alpha virt. eigenvalues -- 1.64294 1.65581 1.67111 1.68295 1.69058 Alpha virt. eigenvalues -- 1.71372 1.72098 1.74055 1.75533 1.76107 Alpha virt. eigenvalues -- 1.77452 1.79248 1.80416 1.81477 1.82505 Alpha virt. eigenvalues -- 1.83263 1.84977 1.85915 1.86743 1.88320 Alpha virt. eigenvalues -- 1.88917 1.89930 1.91208 1.93175 1.93969 Alpha virt. eigenvalues -- 1.95206 1.96476 1.97380 1.97845 1.98192 Alpha virt. eigenvalues -- 1.99136 2.00140 2.00837 2.01737 2.04514 Alpha virt. eigenvalues -- 2.05720 2.07371 2.09310 2.09960 2.11123 Alpha virt. eigenvalues -- 2.11609 2.13623 2.14086 2.14912 2.15622 Alpha virt. eigenvalues -- 2.16695 2.18277 2.19091 2.20972 2.21972 Alpha virt. eigenvalues -- 2.23981 2.24427 2.25332 2.26433 2.26737 Alpha virt. eigenvalues -- 2.29009 2.31160 2.32435 2.34480 2.35623 Alpha virt. eigenvalues -- 2.35879 2.39428 2.39595 2.43927 2.45701 Alpha virt. eigenvalues -- 2.47697 2.49511 2.51526 2.52938 2.53441 Alpha virt. eigenvalues -- 2.54278 2.54955 2.55453 2.59111 2.61036 Alpha virt. eigenvalues -- 2.62532 2.65365 2.66636 2.67207 2.69459 Alpha virt. eigenvalues -- 2.70531 2.73415 2.74164 2.75332 2.78067 Alpha virt. eigenvalues -- 2.78372 2.84008 2.86251 2.89028 2.91114 Alpha virt. eigenvalues -- 2.92552 2.94050 2.95647 2.97810 3.00064 Alpha virt. eigenvalues -- 3.00589 3.03202 3.04571 3.07886 3.18940 Alpha virt. eigenvalues -- 3.42339 3.78235 3.82547 3.88125 4.04042 Alpha virt. eigenvalues -- 4.05128 4.06501 4.10202 4.12242 4.14021 Alpha virt. eigenvalues -- 4.23433 4.31900 4.33753 4.34927 4.37646 Alpha virt. eigenvalues -- 4.42256 4.48416 4.57917 4.61688 4.67467 Alpha virt. eigenvalues -- 4.74293 4.79507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929422 0.288537 -0.028574 -0.008764 -0.026991 0.301597 2 C 0.288537 5.007410 0.274079 -0.028729 -0.022548 -0.031662 3 C -0.028574 0.274079 4.804034 0.216850 -0.028611 0.012901 4 O -0.008764 -0.028729 0.216850 8.321010 0.199530 -0.046262 5 C -0.026991 -0.022548 -0.028611 0.199530 5.000906 0.265007 6 C 0.301597 -0.031662 0.012901 -0.046262 0.265007 5.129276 7 H -0.033010 0.006436 -0.000428 0.003314 -0.047084 0.336269 8 O -0.042536 -0.002682 -0.001900 0.001513 -0.031877 0.182218 9 C 0.003952 -0.000030 -0.000086 0.000671 -0.015497 -0.024876 10 O -0.000048 -0.000027 -0.000175 0.001845 -0.036957 -0.013631 11 C 0.003034 -0.000254 0.004232 -0.041415 0.335741 -0.020306 12 H -0.000071 0.000006 -0.000141 0.003405 -0.049680 -0.004051 13 H -0.000077 0.000026 0.000061 0.000668 -0.031478 0.004422 14 H -0.000193 -0.000021 0.000007 -0.000027 -0.000253 0.006030 15 C -0.000087 0.000074 -0.000016 0.000169 -0.003949 -0.011052 16 C 0.000068 -0.000033 0.000001 -0.000003 0.000331 -0.003598 17 C -0.000003 -0.000000 0.000000 -0.000000 0.000015 -0.000180 18 C -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000001 19 C 0.000000 -0.000000 0.000000 -0.000000 0.000015 -0.000002 20 C 0.000000 0.000000 0.000000 -0.000001 0.000535 0.000097 21 H 0.000000 0.000000 0.000000 0.000000 0.000202 0.000014 22 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 23 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 24 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 26 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000002 29 H -0.000843 0.000067 -0.000004 0.000000 0.000375 0.000599 30 H -0.003003 0.000091 -0.009967 -0.039027 0.351554 -0.056089 31 O -0.003749 -0.055817 0.196682 -0.058756 0.001664 -0.004391 32 H -0.000127 0.008025 -0.015172 0.004049 -0.000336 0.000324 33 H 0.006100 -0.046438 0.379297 -0.049104 0.007248 -0.001006 34 H -0.044799 0.372320 -0.043257 0.002586 0.001339 -0.009288 35 O -0.041645 0.250966 -0.029732 0.001453 0.000178 0.003141 36 H -0.004074 -0.035047 -0.013330 0.000328 0.000091 -0.000156 37 H 0.368343 -0.044595 -0.008846 0.000030 0.002579 -0.044510 38 O 0.271293 -0.041927 0.002848 -0.000006 0.002866 -0.036678 39 H -0.032431 -0.005149 -0.000132 -0.000001 0.000727 -0.017375 7 8 9 10 11 12 1 C -0.033010 -0.042536 0.003952 -0.000048 0.003034 -0.000071 2 C 0.006436 -0.002682 -0.000030 -0.000027 -0.000254 0.000006 3 C -0.000428 -0.001900 -0.000086 -0.000175 0.004232 -0.000141 4 O 0.003314 0.001513 0.000671 0.001845 -0.041415 0.003405 5 C -0.047084 -0.031877 -0.015497 -0.036957 0.335741 -0.049680 6 C 0.336269 0.182218 -0.024876 -0.013631 -0.020306 -0.004051 7 H 0.629930 -0.043490 -0.007990 -0.000844 -0.003449 0.002914 8 O -0.043490 8.334529 0.233274 -0.040542 -0.014033 -0.000764 9 C -0.007990 0.233274 4.728743 0.252444 -0.032575 -0.007583 10 O -0.000844 -0.040542 0.252444 8.219196 0.248843 -0.040418 11 C -0.003449 -0.014033 -0.032575 0.248843 4.917233 0.343816 12 H 0.002914 -0.000764 -0.007583 -0.040418 0.343816 0.628587 13 H -0.000239 -0.000198 0.004517 -0.034697 0.373682 -0.035206 14 H -0.000164 -0.042474 0.393581 -0.043093 0.006443 -0.000214 15 C 0.014155 -0.054453 0.276146 -0.060220 -0.010117 0.014328 16 C 0.003827 0.002682 -0.047955 0.003276 0.000218 -0.000531 17 C -0.000694 0.000652 0.005176 -0.000031 0.000009 -0.000048 18 C 0.000056 -0.000010 0.000088 -0.000007 -0.000003 0.000029 19 C -0.000070 -0.000042 0.005412 0.000627 -0.000123 -0.000504 20 C -0.000225 0.003535 -0.052359 0.001816 -0.002983 0.004078 21 H 0.000003 0.000176 -0.010131 0.012553 -0.000176 -0.000663 22 H -0.000001 0.000000 -0.000122 0.000000 0.000002 -0.000012 23 O 0.000000 0.000000 0.000001 -0.000000 -0.000000 0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 26 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 28 H -0.000024 0.000003 -0.000099 0.000000 0.000000 -0.000001 29 H 0.000593 0.009074 -0.010916 0.000120 -0.000019 -0.000003 30 H 0.002690 0.003288 0.000549 0.002752 -0.042505 0.003311 31 O -0.000044 0.000016 0.000001 -0.000001 0.000107 0.000005 32 H -0.000005 0.000000 -0.000000 0.000000 -0.000054 0.000001 33 H 0.000020 -0.000041 -0.000001 0.000004 -0.000190 0.000004 34 H -0.000001 0.009162 0.000123 0.000026 -0.000008 0.000001 35 O -0.000039 0.000038 0.000001 -0.000000 -0.000000 -0.000000 36 H -0.000005 0.000000 0.000000 0.000000 0.000000 -0.000000 37 H -0.005077 0.003197 -0.000071 0.000002 -0.000041 -0.000002 38 O 0.001222 -0.006184 0.000181 -0.000002 -0.000056 0.000000 39 H -0.000719 0.021892 0.000022 0.000030 0.000001 0.000000 13 14 15 16 17 18 1 C -0.000077 -0.000193 -0.000087 0.000068 -0.000003 -0.000000 2 C 0.000026 -0.000021 0.000074 -0.000033 -0.000000 0.000000 3 C 0.000061 0.000007 -0.000016 0.000001 0.000000 -0.000000 4 O 0.000668 -0.000027 0.000169 -0.000003 -0.000000 0.000000 5 C -0.031478 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0.000000 0.000000 0.000022 18 C -0.000000 0.000000 -0.000000 19 C 0.000000 -0.000000 0.000000 20 C -0.000000 0.000000 -0.000005 21 H -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000000 0.000000 23 O 0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 26 H 0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 28 H 0.000000 -0.000002 -0.000000 29 H -0.000036 0.005273 0.000598 30 H 0.002349 -0.000013 -0.000014 31 O 0.008423 0.000017 0.000000 32 H -0.000168 0.000001 0.000000 33 H -0.000059 -0.000053 -0.000007 34 H 0.005884 -0.001941 0.005080 35 O -0.001106 0.001700 -0.000022 36 H 0.004509 -0.000084 0.000043 37 H 0.595266 -0.039453 0.007703 38 O -0.039453 8.234623 0.234641 39 H 0.007703 0.234641 0.380551 Mulliken charges: 1 1 C 0.098680 2 C 0.106921 3 C 0.289378 4 O -0.485329 5 C 0.124357 6 C 0.083215 7 H 0.142170 8 O -0.524024 9 C 0.305411 10 O -0.472843 11 C -0.065053 12 H 0.139408 13 H 0.163502 14 H 0.162766 15 C 0.058811 16 C -0.174498 17 C -0.177898 18 C 0.380568 19 C -0.199570 20 C -0.179321 21 H 0.145639 22 H 0.133096 23 O -0.505466 24 C -0.215756 25 H 0.171754 26 H 0.153490 27 H 0.151991 28 H 0.142937 29 H 0.146571 30 H 0.133804 31 O -0.635000 32 H 0.404713 33 H 0.144029 34 H 0.153380 35 O -0.625028 36 H 0.399723 37 H 0.145658 38 O -0.626719 39 H 0.404531 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.244339 2 C 0.260300 3 C 0.433407 4 O -0.485329 5 C 0.258161 6 C 0.225385 8 O -0.524024 9 C 0.468177 10 O -0.472843 11 C 0.237857 15 C 0.058811 16 C -0.027926 17 C -0.034961 18 C 0.380568 19 C -0.066474 20 C -0.033682 23 O -0.505466 24 C 0.261479 31 O -0.230286 35 O -0.225305 38 O -0.222188 Electronic spatial extent (au): = 7754.1169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3030 Y= -3.4862 Z= 2.3594 Tot= 4.7983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.2059 YY= -127.0697 ZZ= -117.8853 XY= -5.9809 XZ= 5.2534 YZ= -5.6542 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1810 YY= -10.6827 ZZ= -1.4983 XY= -5.9809 XZ= 5.2534 YZ= -5.6542 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.3537 YYY= -19.7794 ZZZ= -0.4835 XYY= -3.2380 XXY= -88.3065 XXZ= 63.9113 XZZ= 27.8860 YZZ= 1.7823 YYZ= 11.5441 XYZ= -2.9269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6780.8740 YYYY= -1333.6554 ZZZZ= -490.1684 XXXY= -102.6214 XXXZ= 55.1470 YYYX= -79.6499 YYYZ= -36.9247 ZZZX= 8.8439 ZZZY= -14.1804 XXYY= -1571.7487 XXZZ= -1358.8718 YYZZ= -285.2689 XXYZ= -11.7581 YYXZ= 49.8693 ZZXY= -4.8729 N-N= 1.818208245718D+03 E-N=-6.139255485674D+03 KE= 1.061421853044D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C14H18O7\ZDANOVSKAIA\12-Jan- 2021\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Galacto-Ax C14H1 8O7\\0,1\C,0.0070489228,0.0116825782,-0.0316989495\C,-0.0087533858,0.0 018835986,1.5091974602\C,1.4273682473,-0.0000314429,2.0568040746\O,2.2 097839262,1.0595227682,1.5608462253\C,2.3103343169,1.1179407881,0.1341 301925\C,0.9350426366,1.1219358359,-0.5418457001\H,1.0712059913,1.0128 398355,-1.6270161523\O,0.2496025146,2.3531585765,-0.2627670367\C,0.980 1234966,3.5225160723,-0.6037877612\O,2.2416750573,3.5582316626,0.03317 75653\C,3.0454269896,2.4076278128,-0.2186206672\H,3.3525808473,2.36742 6374,-1.2739119283\H,3.9338582179,2.5212303491,0.4071300291\H,0.417380 5438,4.3367858774,-0.1368460038\C,1.0670337653,3.7400365322,-2.1129939 577\C,0.0967412588,3.2152576177,-2.9806453319\C,0.1365345102,3.4852771 698,-4.3423021461\C,1.1490523414,4.29932756,-4.871753952\C,2.119231173 2,4.8363530617,-4.0171816241\C,2.0667070147,4.5538840209,-2.6499125236 \H,2.8176820608,4.9765976258,-1.9889082106\H,2.9116045642,5.470143248, -4.3989147262\O,1.1004282604,4.5045112055,-6.2196191553\C,2.0946915807 ,5.3255616951,-6.8112812017\H,1.8641195005,5.3531503137,-7.8777810612\ H,2.06799896,6.3466325266,-6.4082379475\H,3.1006028131,4.9086427226,-6 .6689042556\H,-0.6071436678,3.0763094214,-5.0191838278\H,-0.6895635955 ,2.5809287045,-2.5828062069\H,2.886526975,0.2567629236,-0.2338046301\O ,1.9683184057,-1.273170855,1.7244564657\H,2.8117726284,-1.3707686241,2 .1937187392\H,1.4169805493,0.1409825884,3.1435863439\H,-0.4971680431,0 .9164837052,1.8597710416\O,-0.7412387747,-1.0788158635,2.0522791484\H, -0.2008660437,-1.8726915594,1.8999564129\H,0.3912924461,-0.9517507506, -0.3847054528\O,-1.2850857064,0.1473364524,-0.5934806197\H,-1.56960666 84,1.0543997561,-0.38975428\\Version=ES64L-G16RevC.01\State=1-A\HF=-10 70.8318008\RMSD=6.162e-09\RMSF=1.299e-05\Dipole=1.7276343,0.4066949,-0 .6431681\Quadrupole=-3.1435932,0.4107612,2.732832,-6.7001499,0.9900027 ,-8.4402096\PG=C01 [X(C14H18O7)]\\@ The archive entry for this job was punched. YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 1 hours 50 minutes 57.3 seconds. Elapsed time: 0 days 0 hours 9 minutes 17.5 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 12 22:43:21 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556757/Gau-31455.chk" ------------------- Galacto-Ax C14H18O7 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0070489228,0.0116825782,-0.0316989495 C,0,-0.0087533858,0.0018835986,1.5091974602 C,0,1.4273682473,-0.0000314429,2.0568040746 O,0,2.2097839262,1.0595227682,1.5608462253 C,0,2.3103343169,1.1179407881,0.1341301925 C,0,0.9350426366,1.1219358359,-0.5418457001 H,0,1.0712059913,1.0128398355,-1.6270161523 O,0,0.2496025146,2.3531585765,-0.2627670367 C,0,0.9801234966,3.5225160723,-0.6037877612 O,0,2.2416750573,3.5582316626,0.0331775653 C,0,3.0454269896,2.4076278128,-0.2186206672 H,0,3.3525808473,2.367426374,-1.2739119283 H,0,3.9338582179,2.5212303491,0.4071300291 H,0,0.4173805438,4.3367858774,-0.1368460038 C,0,1.0670337653,3.7400365322,-2.1129939577 C,0,0.0967412588,3.2152576177,-2.9806453319 C,0,0.1365345102,3.4852771698,-4.3423021461 C,0,1.1490523414,4.29932756,-4.871753952 C,0,2.1192311732,4.8363530617,-4.0171816241 C,0,2.0667070147,4.5538840209,-2.6499125236 H,0,2.8176820608,4.9765976258,-1.9889082106 H,0,2.9116045642,5.470143248,-4.3989147262 O,0,1.1004282604,4.5045112055,-6.2196191553 C,0,2.0946915807,5.3255616951,-6.8112812017 H,0,1.8641195005,5.3531503137,-7.8777810612 H,0,2.06799896,6.3466325266,-6.4082379475 H,0,3.1006028131,4.9086427226,-6.6689042556 H,0,-0.6071436678,3.0763094214,-5.0191838278 H,0,-0.6895635955,2.5809287045,-2.5828062069 H,0,2.886526975,0.2567629236,-0.2338046301 O,0,1.9683184057,-1.273170855,1.7244564657 H,0,2.8117726284,-1.3707686241,2.1937187392 H,0,1.4169805493,0.1409825884,3.1435863439 H,0,-0.4971680431,0.9164837052,1.8597710416 O,0,-0.7412387747,-1.0788158635,2.0522791484 H,0,-0.2008660437,-1.8726915594,1.8999564129 H,0,0.3912924461,-0.9517507506,-0.3847054528 O,0,-1.2850857064,0.1473364524,-0.5934806197 H,0,-1.5696066684,1.0543997561,-0.38975428 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5343 calculate D2E/DX2 analytically ! ! R3 R(1,37) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(1,38) 1.4155 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.537 calculate D2E/DX2 analytically ! ! R6 R(2,34) 1.0945 calculate D2E/DX2 analytically ! ! R7 R(2,35) 1.414 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4074 calculate D2E/DX2 analytically ! ! R9 R(3,31) 1.4227 calculate D2E/DX2 analytically ! ! R10 R(3,33) 1.0959 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.4314 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5324 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.5258 calculate D2E/DX2 analytically ! ! R14 R(5,30) 1.0995 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0991 calculate D2E/DX2 analytically ! ! R16 R(6,8) 1.4365 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4203 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.4137 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.0944 calculate D2E/DX2 analytically ! ! R20 R(9,15) 1.5273 calculate D2E/DX2 analytically ! ! R21 R(10,11) 1.4259 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0998 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.4035 calculate D2E/DX2 analytically ! ! R25 R(15,20) 1.3964 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.3887 calculate D2E/DX2 analytically ! ! R27 R(16,29) 1.0858 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.4029 calculate D2E/DX2 analytically ! ! R29 R(17,28) 1.0856 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.4 calculate D2E/DX2 analytically ! ! R31 R(18,23) 1.3643 calculate D2E/DX2 analytically ! ! R32 R(19,20) 1.3971 calculate D2E/DX2 analytically ! ! R33 R(19,22) 1.0841 calculate D2E/DX2 analytically ! ! R34 R(20,21) 1.0861 calculate D2E/DX2 analytically ! ! R35 R(23,24) 1.4187 calculate D2E/DX2 analytically ! ! R36 R(24,25) 1.0915 calculate D2E/DX2 analytically ! ! R37 R(24,26) 1.0981 calculate D2E/DX2 analytically ! ! R38 R(24,27) 1.0982 calculate D2E/DX2 analytically ! ! R39 R(31,32) 0.9701 calculate D2E/DX2 analytically ! ! R40 R(35,36) 0.9723 calculate D2E/DX2 analytically ! ! R41 R(38,39) 0.9722 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.0764 calculate D2E/DX2 analytically ! ! A2 A(2,1,37) 108.6731 calculate D2E/DX2 analytically ! ! A3 A(2,1,38) 112.8364 calculate D2E/DX2 analytically ! ! A4 A(6,1,37) 108.4851 calculate D2E/DX2 analytically ! ! A5 A(6,1,38) 110.537 calculate D2E/DX2 analytically ! ! A6 A(37,1,38) 106.0535 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.2848 calculate D2E/DX2 analytically ! ! A8 A(1,2,34) 108.6352 calculate D2E/DX2 analytically ! ! A9 A(1,2,35) 113.2173 calculate D2E/DX2 analytically ! ! A10 A(3,2,34) 107.6908 calculate D2E/DX2 analytically ! ! A11 A(3,2,35) 110.2573 calculate D2E/DX2 analytically ! ! A12 A(34,2,35) 106.5275 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.1384 calculate D2E/DX2 analytically ! ! A14 A(2,3,31) 105.8529 calculate D2E/DX2 analytically ! ! A15 A(2,3,33) 110.1386 calculate D2E/DX2 analytically ! ! A16 A(4,3,31) 112.3343 calculate D2E/DX2 analytically ! ! A17 A(4,3,33) 104.9424 calculate D2E/DX2 analytically ! ! A18 A(31,3,33) 110.5122 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 114.8977 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 112.1305 calculate D2E/DX2 analytically ! ! A21 A(4,5,11) 107.3833 calculate D2E/DX2 analytically ! ! A22 A(4,5,30) 109.7773 calculate D2E/DX2 analytically ! ! A23 A(6,5,11) 109.1586 calculate D2E/DX2 analytically ! ! A24 A(6,5,30) 108.9489 calculate D2E/DX2 analytically ! ! A25 A(11,5,30) 109.4015 calculate D2E/DX2 analytically ! ! A26 A(1,6,5) 113.2194 calculate D2E/DX2 analytically ! ! A27 A(1,6,7) 109.3527 calculate D2E/DX2 analytically ! ! A28 A(1,6,8) 105.4865 calculate D2E/DX2 analytically ! ! A29 A(5,6,7) 108.9096 calculate D2E/DX2 analytically ! ! A30 A(5,6,8) 110.1669 calculate D2E/DX2 analytically ! ! A31 A(7,6,8) 109.633 calculate D2E/DX2 analytically ! ! A32 A(6,8,9) 114.4296 calculate D2E/DX2 analytically ! ! A33 A(8,9,10) 111.8142 calculate D2E/DX2 analytically ! ! A34 A(8,9,14) 104.2199 calculate D2E/DX2 analytically ! ! A35 A(8,9,15) 112.5682 calculate D2E/DX2 analytically ! ! A36 A(10,9,14) 104.3487 calculate D2E/DX2 analytically ! ! A37 A(10,9,15) 113.008 calculate D2E/DX2 analytically ! ! A38 A(14,9,15) 110.1759 calculate D2E/DX2 analytically ! ! A39 A(9,10,11) 113.7693 calculate D2E/DX2 analytically ! ! A40 A(5,11,10) 111.6944 calculate D2E/DX2 analytically ! ! A41 A(5,11,12) 108.9948 calculate D2E/DX2 analytically ! ! A42 A(5,11,13) 110.3176 calculate D2E/DX2 analytically ! ! A43 A(10,11,12) 110.8761 calculate D2E/DX2 analytically ! ! A44 A(10,11,13) 105.861 calculate D2E/DX2 analytically ! ! A45 A(12,11,13) 109.0407 calculate D2E/DX2 analytically ! ! A46 A(9,15,16) 121.2193 calculate D2E/DX2 analytically ! ! A47 A(9,15,20) 120.2446 calculate D2E/DX2 analytically ! ! A48 A(16,15,20) 118.3693 calculate D2E/DX2 analytically ! ! A49 A(15,16,17) 120.9076 calculate D2E/DX2 analytically ! ! A50 A(15,16,29) 119.5115 calculate D2E/DX2 analytically ! ! A51 A(17,16,29) 119.5777 calculate D2E/DX2 analytically ! ! A52 A(16,17,18) 120.2341 calculate D2E/DX2 analytically ! ! A53 A(16,17,28) 121.2305 calculate D2E/DX2 analytically ! ! A54 A(18,17,28) 118.5354 calculate D2E/DX2 analytically ! ! A55 A(17,18,19) 119.4962 calculate D2E/DX2 analytically ! ! A56 A(17,18,23) 115.7473 calculate D2E/DX2 analytically ! ! A57 A(19,18,23) 124.7565 calculate D2E/DX2 analytically ! ! A58 A(18,19,20) 119.5883 calculate D2E/DX2 analytically ! ! A59 A(18,19,22) 121.0532 calculate D2E/DX2 analytically ! ! A60 A(20,19,22) 119.3584 calculate D2E/DX2 analytically ! ! A61 A(15,20,19) 121.401 calculate D2E/DX2 analytically ! ! A62 A(15,20,21) 119.1978 calculate D2E/DX2 analytically ! ! A63 A(19,20,21) 119.4011 calculate D2E/DX2 analytically ! ! A64 A(18,23,24) 118.3002 calculate D2E/DX2 analytically ! ! A65 A(23,24,25) 105.907 calculate D2E/DX2 analytically ! ! A66 A(23,24,26) 111.5948 calculate D2E/DX2 analytically ! ! A67 A(23,24,27) 111.6025 calculate D2E/DX2 analytically ! ! A68 A(25,24,26) 109.2692 calculate D2E/DX2 analytically ! ! A69 A(25,24,27) 109.2554 calculate D2E/DX2 analytically ! ! A70 A(26,24,27) 109.13 calculate D2E/DX2 analytically ! ! A71 A(3,31,32) 107.9158 calculate D2E/DX2 analytically ! ! A72 A(2,35,36) 106.0188 calculate D2E/DX2 analytically ! ! A73 A(1,38,39) 105.8663 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.1275 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,34) 67.6823 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,35) -174.1975 calculate D2E/DX2 analytically ! ! D4 D(37,1,2,3) 68.5477 calculate D2E/DX2 analytically ! ! D5 D(37,1,2,34) -173.6425 calculate D2E/DX2 analytically ! ! D6 D(37,1,2,35) -55.5222 calculate D2E/DX2 analytically ! ! D7 D(38,1,2,3) -174.1268 calculate D2E/DX2 analytically ! ! D8 D(38,1,2,34) -56.3171 calculate D2E/DX2 analytically ! ! D9 D(38,1,2,35) 61.8032 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 48.9169 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 170.5471 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -71.623 calculate D2E/DX2 analytically ! ! D13 D(37,1,6,5) -69.8736 calculate D2E/DX2 analytically ! ! D14 D(37,1,6,7) 51.7566 calculate D2E/DX2 analytically ! ! D15 D(37,1,6,8) 169.5864 calculate D2E/DX2 analytically ! ! D16 D(38,1,6,5) 174.2389 calculate D2E/DX2 analytically ! ! D17 D(38,1,6,7) -64.1309 calculate D2E/DX2 analytically ! ! D18 D(38,1,6,8) 53.6989 calculate D2E/DX2 analytically ! ! D19 D(2,1,38,39) 69.3452 calculate D2E/DX2 analytically ! ! D20 D(6,1,38,39) -54.4003 calculate D2E/DX2 analytically ! ! D21 D(37,1,38,39) -171.7947 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 54.6458 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,31) -68.7857 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,33) 171.7345 calculate D2E/DX2 analytically ! ! D25 D(34,2,3,4) -63.7443 calculate D2E/DX2 analytically ! ! D26 D(34,2,3,31) 172.8242 calculate D2E/DX2 analytically ! ! D27 D(34,2,3,33) 53.3444 calculate D2E/DX2 analytically ! ! D28 D(35,2,3,4) -179.5932 calculate D2E/DX2 analytically ! ! D29 D(35,2,3,31) 56.9752 calculate D2E/DX2 analytically ! ! D30 D(35,2,3,33) -62.5045 calculate D2E/DX2 analytically ! ! D31 D(1,2,35,36) 72.4786 calculate D2E/DX2 analytically ! ! D32 D(3,2,35,36) -51.6064 calculate D2E/DX2 analytically ! ! D33 D(34,2,35,36) -168.1827 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -56.9444 calculate D2E/DX2 analytically ! ! D35 D(31,3,4,5) 62.8386 calculate D2E/DX2 analytically ! ! D36 D(33,3,4,5) -177.0474 calculate D2E/DX2 analytically ! ! D37 D(2,3,31,32) -169.7825 calculate D2E/DX2 analytically ! ! D38 D(4,3,31,32) 66.2804 calculate D2E/DX2 analytically ! ! D39 D(33,3,31,32) -50.5487 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 53.4731 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,11) 173.3776 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,30) -67.7756 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,1) -49.5831 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,7) -171.4616 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,8) 68.2619 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,1) -168.4466 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,7) 69.6749 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,8) -50.6015 calculate D2E/DX2 analytically ! ! D49 D(30,5,6,1) 72.141 calculate D2E/DX2 analytically ! ! D50 D(30,5,6,7) -49.7376 calculate D2E/DX2 analytically ! ! D51 D(30,5,6,8) -170.014 calculate D2E/DX2 analytically ! ! D52 D(4,5,11,10) -70.6982 calculate D2E/DX2 analytically ! ! D53 D(4,5,11,12) 166.4448 calculate D2E/DX2 analytically ! ! D54 D(4,5,11,13) 46.7505 calculate D2E/DX2 analytically ! ! D55 D(6,5,11,10) 51.0816 calculate D2E/DX2 analytically ! ! D56 D(6,5,11,12) -71.7753 calculate D2E/DX2 analytically ! ! D57 D(6,5,11,13) 168.5304 calculate D2E/DX2 analytically ! ! D58 D(30,5,11,10) 170.2133 calculate D2E/DX2 analytically ! ! D59 D(30,5,11,12) 47.3564 calculate D2E/DX2 analytically ! ! D60 D(30,5,11,13) -72.3379 calculate D2E/DX2 analytically ! ! D61 D(1,6,8,9) 177.0349 calculate D2E/DX2 analytically ! ! D62 D(5,6,8,9) 54.5154 calculate D2E/DX2 analytically ! ! D63 D(7,6,8,9) -65.324 calculate D2E/DX2 analytically ! ! D64 D(6,8,9,10) -56.1939 calculate D2E/DX2 analytically ! ! D65 D(6,8,9,14) -168.3297 calculate D2E/DX2 analytically ! ! D66 D(6,8,9,15) 72.2882 calculate D2E/DX2 analytically ! ! D67 D(8,9,10,11) 55.455 calculate D2E/DX2 analytically ! ! D68 D(14,9,10,11) 167.5101 calculate D2E/DX2 analytically ! ! D69 D(15,9,10,11) -72.7937 calculate D2E/DX2 analytically ! ! D70 D(8,9,15,16) 25.3062 calculate D2E/DX2 analytically ! ! D71 D(8,9,15,20) -159.4643 calculate D2E/DX2 analytically ! ! D72 D(10,9,15,16) 153.162 calculate D2E/DX2 analytically ! ! D73 D(10,9,15,20) -31.6085 calculate D2E/DX2 analytically ! ! D74 D(14,9,15,16) -90.5505 calculate D2E/DX2 analytically ! ! D75 D(14,9,15,20) 84.679 calculate D2E/DX2 analytically ! ! D76 D(9,10,11,5) -54.3092 calculate D2E/DX2 analytically ! ! D77 D(9,10,11,12) 67.4691 calculate D2E/DX2 analytically ! ! D78 D(9,10,11,13) -174.4096 calculate D2E/DX2 analytically ! ! D79 D(9,15,16,17) 176.0237 calculate D2E/DX2 analytically ! ! D80 D(9,15,16,29) -4.6278 calculate D2E/DX2 analytically ! ! D81 D(20,15,16,17) 0.7071 calculate D2E/DX2 analytically ! ! D82 D(20,15,16,29) -179.9444 calculate D2E/DX2 analytically ! ! D83 D(9,15,20,19) -175.9806 calculate D2E/DX2 analytically ! ! D84 D(9,15,20,21) 3.9287 calculate D2E/DX2 analytically ! ! D85 D(16,15,20,19) -0.6168 calculate D2E/DX2 analytically ! ! D86 D(16,15,20,21) 179.2925 calculate D2E/DX2 analytically ! ! D87 D(15,16,17,18) -0.431 calculate D2E/DX2 analytically ! ! D88 D(15,16,17,28) 179.5564 calculate D2E/DX2 analytically ! ! D89 D(29,16,17,18) -179.779 calculate D2E/DX2 analytically ! ! D90 D(29,16,17,28) 0.2084 calculate D2E/DX2 analytically ! ! D91 D(16,17,18,19) 0.0464 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,23) -179.9815 calculate D2E/DX2 analytically ! ! D93 D(28,17,18,19) -179.9413 calculate D2E/DX2 analytically ! ! D94 D(28,17,18,23) 0.0307 calculate D2E/DX2 analytically ! ! D95 D(17,18,19,20) 0.0455 calculate D2E/DX2 analytically ! ! D96 D(17,18,19,22) -179.8731 calculate D2E/DX2 analytically ! ! D97 D(23,18,19,20) -179.9239 calculate D2E/DX2 analytically ! ! D98 D(23,18,19,22) 0.1575 calculate D2E/DX2 analytically ! ! D99 D(17,18,23,24) 179.6703 calculate D2E/DX2 analytically ! ! D100 D(19,18,23,24) -0.3594 calculate D2E/DX2 analytically ! ! D101 D(18,19,20,15) 0.2479 calculate D2E/DX2 analytically ! ! D102 D(18,19,20,21) -179.6613 calculate D2E/DX2 analytically ! ! D103 D(22,19,20,15) -179.8322 calculate D2E/DX2 analytically ! ! D104 D(22,19,20,21) 0.2587 calculate D2E/DX2 analytically ! ! D105 D(18,23,24,25) -179.8466 calculate D2E/DX2 analytically ! ! D106 D(18,23,24,26) -61.0399 calculate D2E/DX2 analytically ! ! D107 D(18,23,24,27) 61.3592 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007049 0.011683 -0.031699 2 6 0 -0.008753 0.001884 1.509197 3 6 0 1.427368 -0.000031 2.056804 4 8 0 2.209784 1.059523 1.560846 5 6 0 2.310334 1.117941 0.134130 6 6 0 0.935043 1.121936 -0.541846 7 1 0 1.071206 1.012840 -1.627016 8 8 0 0.249603 2.353159 -0.262767 9 6 0 0.980123 3.522516 -0.603788 10 8 0 2.241675 3.558232 0.033178 11 6 0 3.045427 2.407628 -0.218621 12 1 0 3.352581 2.367426 -1.273912 13 1 0 3.933858 2.521230 0.407130 14 1 0 0.417381 4.336786 -0.136846 15 6 0 1.067034 3.740037 -2.112994 16 6 0 0.096741 3.215258 -2.980645 17 6 0 0.136535 3.485277 -4.342302 18 6 0 1.149052 4.299328 -4.871754 19 6 0 2.119231 4.836353 -4.017182 20 6 0 2.066707 4.553884 -2.649913 21 1 0 2.817682 4.976598 -1.988908 22 1 0 2.911605 5.470143 -4.398915 23 8 0 1.100428 4.504511 -6.219619 24 6 0 2.094692 5.325562 -6.811281 25 1 0 1.864120 5.353150 -7.877781 26 1 0 2.067999 6.346633 -6.408238 27 1 0 3.100603 4.908643 -6.668904 28 1 0 -0.607144 3.076309 -5.019184 29 1 0 -0.689564 2.580929 -2.582806 30 1 0 2.886527 0.256763 -0.233805 31 8 0 1.968318 -1.273171 1.724456 32 1 0 2.811773 -1.370769 2.193719 33 1 0 1.416981 0.140983 3.143586 34 1 0 -0.497168 0.916484 1.859771 35 8 0 -0.741239 -1.078816 2.052279 36 1 0 -0.200866 -1.872692 1.899956 37 1 0 0.391292 -0.951751 -0.384705 38 8 0 -1.285086 0.147336 -0.593481 39 1 0 -1.569607 1.054400 -0.389754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541009 0.000000 3 C 2.525725 1.536985 0.000000 4 O 2.913110 2.458287 1.407410 0.000000 5 C 2.560553 2.917972 2.392941 1.431447 0.000000 6 C 1.534303 2.520327 2.873008 2.459710 1.532445 7 H 2.163281 3.467590 3.837094 3.385411 2.155950 8 O 2.365319 2.955520 3.507855 2.973444 2.435140 9 C 3.687833 4.223439 4.437017 3.502005 2.845341 10 O 4.192347 4.459896 4.173655 2.928879 2.443343 11 C 3.873917 4.254524 3.686800 2.383734 1.525807 12 H 4.276120 4.963875 4.517186 3.324523 2.151761 13 H 4.680837 4.806854 3.919270 2.537732 2.163234 14 H 4.345796 4.656439 4.963886 4.103087 3.744017 15 C 4.399543 5.315202 5.612946 4.689151 3.670252 16 C 4.355137 5.522281 6.122463 5.453191 4.358963 17 C 5.537502 6.811401 7.400148 6.710425 5.510729 18 C 6.566141 7.779787 8.158852 7.280098 6.043896 19 C 6.604758 7.644690 7.795036 6.736991 5.576424 20 C 5.632835 6.505877 6.580280 5.473712 4.428990 21 H 6.031642 6.706211 6.562591 5.321069 4.433275 22 H 7.569928 8.563652 8.590813 7.447474 6.312819 23 O 7.724723 9.013243 9.428519 8.581041 7.300881 24 C 8.863312 10.099326 10.365819 9.397066 8.123381 25 H 9.671659 10.966270 11.293506 10.375086 9.073413 26 H 9.221679 10.356376 10.599410 9.564514 8.378575 27 H 8.809244 10.031238 10.150506 9.128969 7.827849 28 H 5.885930 7.240851 7.979519 7.436350 6.237270 29 H 3.687064 4.884616 5.715657 5.281169 4.303657 30 H 2.896948 3.389051 2.727998 2.079225 1.099546 31 O 2.929421 2.362396 1.422662 2.350858 2.891976 32 H 3.837985 3.210625 1.953008 2.582486 3.269101 33 H 3.476645 2.173314 1.095942 1.994322 3.287758 34 H 2.156515 1.094506 2.140715 2.727161 3.301589 35 O 2.468215 1.413996 2.422117 3.677300 4.221035 36 H 2.706545 1.924482 2.486484 3.811051 4.285808 37 H 1.095655 2.157852 2.817835 3.337260 2.869762 38 O 1.415490 2.464028 3.795146 4.205630 3.794540 39 H 1.923878 2.673962 4.009904 4.253077 3.915665 6 7 8 9 10 6 C 0.000000 7 H 1.099108 0.000000 8 O 1.436531 2.081505 0.000000 9 C 2.401802 2.711783 1.420336 0.000000 10 O 2.823735 3.256572 2.346942 1.413688 0.000000 11 C 2.492228 2.797599 2.796703 2.378405 1.425941 12 H 2.816320 2.676613 3.263601 2.722472 2.088208 13 H 3.442597 3.822011 3.748433 3.278578 2.019578 14 H 3.281350 3.700907 1.994689 1.094417 1.990755 15 C 3.056203 2.770161 2.452542 1.527276 2.453342 16 C 3.321519 2.762705 2.855424 2.554256 3.715037 17 C 4.546039 3.789371 4.235219 3.832691 4.856106 18 C 5.374916 4.619024 5.083241 4.341372 5.079508 19 C 5.222754 4.629309 4.874156 3.830795 4.248999 20 C 4.183644 3.817896 3.720689 2.535944 2.867213 21 H 4.527332 4.346553 4.056726 2.722046 2.536213 22 H 6.139274 5.562198 5.823192 4.682612 4.873156 23 O 6.611073 5.769283 6.390329 5.702311 6.426146 24 C 7.636824 6.820828 7.424458 6.559437 7.070479 25 H 8.519525 7.651083 8.342365 7.552725 8.120810 26 H 7.936977 7.232083 7.551239 6.546048 7.021195 27 H 7.521280 6.687030 7.463062 6.572931 6.890520 28 H 5.122936 4.310634 4.886764 4.713198 5.820169 29 H 2.988900 2.544159 2.513264 2.755169 4.048537 30 H 2.156781 2.409996 3.368840 3.799527 3.374435 31 O 3.455477 4.154880 4.478092 5.421795 5.126168 32 H 4.149579 4.827958 5.144577 5.926653 5.411838 33 H 3.844079 4.861928 4.226078 5.066402 4.693864 34 H 2.803783 3.824496 2.669620 3.878520 4.220964 35 O 3.792455 4.604041 4.256719 5.584804 5.871691 36 H 4.027466 4.731173 4.768449 6.063970 6.240657 37 H 2.149543 2.421825 3.310192 4.518161 4.892697 38 O 2.425176 2.714664 2.707451 4.064864 4.946205 39 H 2.510172 2.916579 2.238844 3.555071 4.579729 11 12 13 14 15 11 C 0.000000 12 H 1.099818 0.000000 13 H 1.092602 1.785341 0.000000 14 H 3.261130 3.713044 3.994717 0.000000 15 C 3.045981 2.794967 4.006894 2.164098 0.000000 16 C 4.120169 3.772565 5.165478 3.073732 1.403453 17 C 5.160207 4.583401 6.156798 4.299977 2.429104 18 C 5.369024 4.640285 6.227631 4.791252 2.816077 19 C 4.602783 3.891308 5.312927 4.266482 2.436177 20 C 3.387549 2.885731 4.118670 3.013787 1.396415 21 H 3.128161 2.757737 3.607725 3.098539 2.146916 22 H 5.183799 4.425715 5.730546 5.066644 3.408980 23 O 6.647701 5.839464 7.474994 6.123301 4.177309 24 C 7.271960 6.402758 7.959414 6.952635 5.063978 25 H 8.290617 7.398726 8.996852 7.940285 6.039061 26 H 7.401519 6.621596 8.035196 6.789284 5.123026 27 H 6.918401 5.968854 7.514274 7.084807 5.124194 28 H 6.069087 5.496271 7.097443 5.145452 3.418968 29 H 4.423750 4.254141 5.506297 3.207971 2.156360 30 H 2.156780 2.398735 2.575949 4.769976 4.356042 31 O 4.299301 4.915317 4.471708 6.110767 6.377350 32 H 4.488904 5.127479 4.427034 6.613685 6.907403 33 H 4.369663 5.312052 4.414572 5.418967 6.380226 34 H 4.369577 5.171631 4.931467 4.064646 5.118793 35 O 5.625932 6.300753 6.125633 5.955116 6.621230 36 H 5.774766 6.378011 6.215386 6.564176 7.015273 37 H 4.284558 4.536172 5.023781 5.294406 5.045441 38 O 4.899263 5.186496 5.820135 4.545150 4.555094 39 H 4.812385 5.170465 5.751064 3.845275 4.139332 16 17 18 19 20 16 C 0.000000 17 C 1.388742 0.000000 18 C 2.420508 1.402922 0.000000 19 C 2.791563 2.421197 1.399978 0.000000 20 C 2.404594 2.780588 2.417327 1.397130 0.000000 21 H 3.389599 3.866659 3.399091 2.149743 1.086083 22 H 3.875494 3.412318 2.168174 1.084097 2.147648 23 O 3.627742 2.343555 1.364260 2.449247 3.698505 24 C 4.808218 3.649231 2.389384 2.836709 4.232406 25 H 5.628157 4.355813 3.264669 3.903382 5.292493 26 H 5.043784 4.023183 2.719688 2.828554 4.164008 27 H 5.049157 4.027996 2.722051 2.828418 4.164984 28 H 2.161111 1.085578 2.145165 3.396304 3.866025 29 H 1.085783 2.143854 3.401865 3.877332 3.390293 30 H 4.907212 5.904703 6.393099 5.989602 4.997493 31 O 6.766593 7.924886 8.673749 8.385432 7.286930 32 H 7.428127 8.570744 9.210621 8.808136 7.688784 33 H 6.978568 8.298336 9.033786 8.591639 7.311667 34 H 5.391356 6.742847 7.711492 7.533226 6.335723 35 O 6.668704 7.905195 8.968827 8.944823 7.856365 36 H 7.056633 8.233314 9.261326 9.241572 8.194148 37 H 4.918295 5.951024 6.948498 7.048603 6.184674 38 O 4.125547 5.216945 6.439540 6.730377 5.906021 39 H 3.762810 4.943958 6.165143 6.408504 5.529691 21 22 23 24 25 21 H 0.000000 22 H 2.461816 0.000000 23 O 4.590288 2.743678 0.000000 24 C 4.888739 2.551032 1.418713 0.000000 25 H 5.977449 3.635027 2.013185 1.091488 0.000000 26 H 4.687163 2.348890 2.089302 1.098063 1.785534 27 H 4.689032 2.346030 2.089468 1.098158 1.785458 28 H 4.952080 4.300786 2.529151 3.945968 4.411658 29 H 4.288673 4.961272 4.486719 5.758914 6.499482 30 H 5.036067 6.672938 7.554038 8.341638 9.243855 31 O 7.319160 9.157388 9.861196 10.789720 11.667131 32 H 7.601543 9.501098 10.403455 11.244780 12.146779 33 H 7.189412 9.355382 10.334902 11.244489 12.199884 34 H 6.502699 8.457346 8.983474 10.067018 10.958084 35 O 8.103403 9.891918 10.148378 11.296958 12.114627 36 H 8.434907 10.162700 10.406228 11.531266 12.332117 37 H 6.603495 7.981640 8.019968 9.143692 9.902887 38 O 6.488581 7.773404 7.505270 8.769148 9.490997 39 H 6.098297 7.460121 7.281461 8.538496 9.291947 26 27 28 29 30 26 H 0.000000 27 H 1.789422 0.000000 28 H 4.447569 4.452685 0.000000 29 H 6.034783 6.039852 2.487595 0.000000 30 H 8.710920 7.943319 6.561664 4.869084 0.000000 31 O 11.145046 10.485485 8.427791 6.361677 2.649262 32 H 11.580377 10.865566 9.137366 7.119723 2.923579 33 H 11.409262 11.038575 8.907527 6.571334 3.685070 34 H 10.218932 10.080654 7.210892 4.748040 4.033322 35 O 11.602131 11.254708 8.202965 5.905965 4.491173 36 H 11.905088 11.415409 8.516582 6.337880 4.315033 37 H 9.610447 9.009757 6.220975 4.298805 2.776594 38 O 9.137059 8.877785 5.350265 3.199130 4.188519 39 H 8.801253 8.723174 5.142574 2.813226 4.529644 31 32 33 34 35 31 O 0.000000 32 H 0.970128 0.000000 33 H 2.077916 2.265631 0.000000 34 H 3.300230 4.036351 2.431779 0.000000 35 O 2.736228 3.567791 2.708647 2.019369 0.000000 36 H 2.257341 3.068259 2.866867 2.805157 0.972339 37 H 2.653090 3.561260 3.833399 3.052431 2.690291 38 O 4.239730 5.182410 4.611602 2.689023 2.966355 39 H 4.733327 5.634914 4.715775 2.495899 3.346689 36 37 38 39 36 H 0.000000 37 H 2.533469 0.000000 38 O 3.387222 2.015397 0.000000 39 H 3.960314 2.805315 0.972224 0.000000 Stoichiometry C14H18O7 Framework group C1[X(C14H18O7)] Deg. of freedom 111 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.336507 1.304456 0.369723 2 6 0 3.577834 0.742641 -0.350123 3 6 0 3.892879 -0.673425 0.157643 4 8 0 2.800011 -1.554124 0.053661 5 6 0 1.613973 -1.125358 0.730799 6 6 0 1.189599 0.286838 0.313674 7 1 0 0.373264 0.621636 0.969070 8 8 0 0.743218 0.286814 -1.051744 9 6 0 -0.286102 -0.650533 -1.333231 10 8 0 0.093376 -1.967420 -0.986362 11 6 0 0.503574 -2.108400 0.372008 12 1 0 -0.344490 -1.955501 1.055388 13 1 0 0.860322 -3.136359 0.471057 14 1 0 -0.345656 -0.664357 -2.425940 15 6 0 -1.631282 -0.240422 -0.737519 16 6 0 -1.931075 1.105480 -0.476079 17 6 0 -3.185089 1.479713 -0.011320 18 6 0 -4.179317 0.511910 0.196185 19 6 0 -3.897245 -0.833689 -0.067888 20 6 0 -2.630255 -1.194510 -0.533202 21 1 0 -2.416465 -2.238600 -0.742358 22 1 0 -4.647257 -1.602063 0.081613 23 8 0 -5.376198 0.980442 0.653524 24 6 0 -6.422815 0.048715 0.875394 25 1 0 -7.273333 0.633230 1.230792 26 1 0 -6.702601 -0.472629 -0.049626 27 1 0 -6.149118 -0.692815 1.637741 28 1 0 -3.420373 2.518332 0.199376 29 1 0 -1.168371 1.862892 -0.629489 30 1 0 1.779446 -1.142045 1.817694 31 8 0 4.333974 -0.515430 1.500937 32 1 0 4.694411 -1.365497 1.798626 33 1 0 4.680677 -1.127161 -0.454393 34 1 0 3.359186 0.671295 -1.420191 35 8 0 4.716637 1.571656 -0.226656 36 1 0 5.018039 1.478306 0.693064 37 1 0 2.591180 1.483331 1.420249 38 8 0 1.918376 2.553024 -0.149755 39 1 0 1.568877 2.367803 -1.037879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7771230 0.1501959 0.1367280 Standard basis: 6-31G(d) (6D, 7F) There are 351 symmetry adapted cartesian basis functions of A symmetry. There are 351 symmetry adapted basis functions of A symmetry. 351 basis functions, 660 primitive gaussians, 351 cartesian basis functions 79 alpha electrons 79 beta electrons nuclear repulsion energy 1818.2082457178 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 351 RedAO= T EigKep= 4.17D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Initial guess from the checkpoint file: "/scratch/webmo-13362/556757/Gau-31455.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1070.83180078 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 351 NBasis= 351 NAE= 79 NBE= 79 NFC= 0 NFV= 0 NROrb= 351 NOA= 79 NOB= 79 NVA= 272 NVB= 272 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 1.69D+02 7.09D+00. AX will form 36 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 2.86D+01 1.21D+00. 117 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 2.51D-01 5.59D-02. 117 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 8.06D-04 2.00D-03. 117 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 1.21D-06 1.03D-04. 95 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 1.05D-09 2.65D-06. 9 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 7.87D-13 8.01D-08. 2 vectors produced by pass 7 Test12= 2.15D-14 1.00D-09 XBig12= 6.81D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 697 with 120 vectors. Isotropic polarizability for W= 0.000000 163.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18195 -19.17037 -19.16546 -19.16173 -19.15941 Alpha occ. eigenvalues -- -19.13918 -19.13793 -10.29209 -10.28859 -10.25132 Alpha occ. eigenvalues -- -10.24729 -10.24511 -10.24373 -10.24109 -10.23499 Alpha occ. eigenvalues -- -10.23120 -10.19398 -10.19250 -10.19209 -10.19120 Alpha occ. eigenvalues -- -10.18753 -1.08726 -1.07222 -1.06789 -1.02746 Alpha occ. eigenvalues -- -1.01692 -1.00832 -1.00040 -0.85520 -0.80581 Alpha occ. eigenvalues -- -0.76688 -0.76404 -0.74935 -0.71252 -0.69497 Alpha occ. eigenvalues -- -0.67212 -0.64404 -0.61993 -0.61091 -0.59440 Alpha occ. eigenvalues -- -0.57330 -0.54265 -0.53133 -0.51954 -0.51839 Alpha occ. eigenvalues -- -0.51206 -0.50828 -0.48227 -0.47935 -0.47226 Alpha occ. eigenvalues -- -0.46634 -0.45786 -0.44885 -0.44177 -0.44104 Alpha occ. eigenvalues -- -0.42669 -0.42118 -0.41585 -0.41234 -0.40053 Alpha occ. eigenvalues -- -0.39179 -0.38821 -0.37817 -0.36373 -0.36037 Alpha occ. eigenvalues -- -0.34414 -0.33724 -0.32964 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0.62074 0.63501 0.64321 Alpha virt. eigenvalues -- 0.65487 0.65940 0.66801 0.67234 0.69437 Alpha virt. eigenvalues -- 0.69733 0.70542 0.73028 0.73884 0.75378 Alpha virt. eigenvalues -- 0.76261 0.77786 0.78212 0.78992 0.80993 Alpha virt. eigenvalues -- 0.81805 0.82571 0.83119 0.83649 0.84315 Alpha virt. eigenvalues -- 0.85021 0.85384 0.85708 0.86315 0.86772 Alpha virt. eigenvalues -- 0.87689 0.87839 0.88688 0.89333 0.89885 Alpha virt. eigenvalues -- 0.92091 0.92659 0.93057 0.93957 0.95082 Alpha virt. eigenvalues -- 0.95920 0.96540 0.98497 0.99711 1.00650 Alpha virt. eigenvalues -- 1.01833 1.03070 1.03525 1.04809 1.05555 Alpha virt. eigenvalues -- 1.06605 1.08225 1.09436 1.10170 1.12382 Alpha virt. eigenvalues -- 1.13240 1.15611 1.16108 1.17799 1.18940 Alpha virt. eigenvalues -- 1.20090 1.20872 1.21622 1.22840 1.25678 Alpha virt. eigenvalues -- 1.26283 1.28224 1.28715 1.30949 1.32306 Alpha virt. eigenvalues -- 1.33673 1.34982 1.36149 1.37122 1.39093 Alpha virt. eigenvalues -- 1.40753 1.42246 1.43673 1.44591 1.45306 Alpha virt. eigenvalues -- 1.45572 1.47710 1.48437 1.51006 1.51885 Alpha virt. eigenvalues -- 1.52376 1.55255 1.57787 1.59060 1.62816 Alpha virt. eigenvalues -- 1.64294 1.65581 1.67111 1.68295 1.69058 Alpha virt. eigenvalues -- 1.71372 1.72098 1.74055 1.75533 1.76107 Alpha virt. eigenvalues -- 1.77452 1.79248 1.80416 1.81477 1.82505 Alpha virt. eigenvalues -- 1.83263 1.84977 1.85915 1.86743 1.88320 Alpha virt. eigenvalues -- 1.88917 1.89930 1.91208 1.93175 1.93969 Alpha virt. eigenvalues -- 1.95206 1.96476 1.97380 1.97845 1.98192 Alpha virt. eigenvalues -- 1.99136 2.00140 2.00837 2.01737 2.04514 Alpha virt. eigenvalues -- 2.05720 2.07371 2.09310 2.09960 2.11123 Alpha virt. eigenvalues -- 2.11609 2.13623 2.14086 2.14912 2.15622 Alpha virt. eigenvalues -- 2.16695 2.18277 2.19091 2.20972 2.21972 Alpha virt. eigenvalues -- 2.23981 2.24427 2.25332 2.26433 2.26737 Alpha virt. eigenvalues -- 2.29009 2.31160 2.32435 2.34480 2.35623 Alpha virt. eigenvalues -- 2.35879 2.39428 2.39595 2.43927 2.45701 Alpha virt. eigenvalues -- 2.47697 2.49511 2.51526 2.52938 2.53441 Alpha virt. eigenvalues -- 2.54278 2.54955 2.55453 2.59111 2.61036 Alpha virt. eigenvalues -- 2.62532 2.65365 2.66636 2.67207 2.69459 Alpha virt. eigenvalues -- 2.70531 2.73415 2.74164 2.75332 2.78067 Alpha virt. eigenvalues -- 2.78372 2.84008 2.86251 2.89028 2.91114 Alpha virt. eigenvalues -- 2.92552 2.94050 2.95647 2.97810 3.00064 Alpha virt. eigenvalues -- 3.00589 3.03202 3.04571 3.07886 3.18940 Alpha virt. eigenvalues -- 3.42339 3.78235 3.82547 3.88125 4.04042 Alpha virt. eigenvalues -- 4.05128 4.06501 4.10202 4.12242 4.14021 Alpha virt. eigenvalues -- 4.23433 4.31900 4.33753 4.34927 4.37646 Alpha virt. eigenvalues -- 4.42256 4.48416 4.57917 4.61688 4.67467 Alpha virt. eigenvalues -- 4.74293 4.79507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.929422 0.288537 -0.028574 -0.008764 -0.026991 0.301597 2 C 0.288537 5.007410 0.274079 -0.028729 -0.022548 -0.031662 3 C -0.028574 0.274079 4.804034 0.216850 -0.028611 0.012901 4 O -0.008764 -0.028729 0.216850 8.321010 0.199530 -0.046262 5 C -0.026991 -0.022548 -0.028611 0.199530 5.000906 0.265007 6 C 0.301597 -0.031662 0.012901 -0.046262 0.265007 5.129276 7 H -0.033010 0.006436 -0.000428 0.003314 -0.047084 0.336269 8 O -0.042536 -0.002682 -0.001900 0.001513 -0.031877 0.182218 9 C 0.003952 -0.000030 -0.000086 0.000671 -0.015497 -0.024876 10 O -0.000048 -0.000027 -0.000175 0.001845 -0.036957 -0.013631 11 C 0.003034 -0.000254 0.004232 -0.041415 0.335741 -0.020306 12 H -0.000071 0.000006 -0.000141 0.003405 -0.049680 -0.004051 13 H -0.000077 0.000026 0.000061 0.000668 -0.031478 0.004422 14 H -0.000193 -0.000021 0.000007 -0.000027 -0.000253 0.006030 15 C -0.000087 0.000074 -0.000016 0.000169 -0.003949 -0.011052 16 C 0.000068 -0.000033 0.000001 -0.000003 0.000331 -0.003598 17 C -0.000003 -0.000000 0.000000 -0.000000 0.000015 -0.000180 18 C -0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000001 19 C 0.000000 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-0.000000 -0.000024 0.000593 0.002690 8 O 0.000000 -0.000000 0.000000 0.000003 0.009074 0.003288 9 C -0.000000 -0.000000 0.000000 -0.000099 -0.010916 0.000549 10 O 0.000000 -0.000000 0.000000 0.000000 0.000120 0.002752 11 C 0.000000 -0.000000 0.000000 0.000000 -0.000019 -0.042505 12 H -0.000000 0.000000 -0.000000 -0.000001 -0.000003 0.003311 13 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.001672 14 H 0.000000 0.000000 -0.000000 0.000003 0.000404 0.000010 15 C -0.000000 -0.000009 0.000002 0.004186 -0.047194 0.000141 16 C 0.000004 0.000004 -0.000004 -0.040724 0.345127 -0.000027 17 C -0.000108 0.000035 0.000037 0.346779 -0.040994 -0.000001 18 C 0.003189 -0.004460 -0.004454 -0.037534 0.004533 0.000000 19 C 0.000222 0.004696 0.004737 0.007524 0.000095 -0.000001 20 C 0.000002 -0.000118 -0.000194 0.000098 0.006659 -0.000026 21 H -0.000000 0.000003 0.000001 0.000016 -0.000172 -0.000003 22 H -0.000103 0.001712 0.001881 -0.000159 0.000015 -0.000000 23 O -0.033447 -0.035223 -0.035474 -0.000001 -0.000055 -0.000000 24 C 0.386608 0.363047 0.362603 -0.000210 0.000003 -0.000000 25 H 0.535267 -0.031599 -0.031759 -0.000029 -0.000000 -0.000000 26 H -0.031599 0.597790 -0.049395 0.000028 -0.000000 -0.000000 27 H -0.031759 -0.049395 0.599998 0.000030 -0.000000 0.000000 28 H -0.000029 0.000028 0.000030 0.583381 -0.006202 -0.000000 29 H -0.000000 -0.000000 -0.000000 -0.006202 0.586344 -0.000004 30 H -0.000000 -0.000000 0.000000 -0.000000 -0.000004 0.638930 31 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.013457 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000805 33 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000107 34 H -0.000000 0.000000 -0.000000 0.000000 -0.000008 0.000120 35 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000029 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000026 37 H -0.000000 0.000000 -0.000000 0.000000 -0.000036 0.002349 38 O 0.000000 -0.000000 0.000000 -0.000002 0.005273 -0.000013 39 H -0.000000 0.000000 -0.000000 -0.000000 0.000598 -0.000014 31 32 33 34 35 36 1 C -0.003749 -0.000127 0.006100 -0.044799 -0.041645 -0.004074 2 C -0.055817 0.008025 -0.046438 0.372320 0.250966 -0.035047 3 C 0.196682 -0.015172 0.379297 -0.043257 -0.029732 -0.013330 4 O -0.058756 0.004049 -0.049104 0.002586 0.001453 0.000328 5 C 0.001664 -0.000336 0.007248 0.001339 0.000178 0.000091 6 C -0.004391 0.000324 -0.001006 -0.009288 0.003141 -0.000156 7 H -0.000044 -0.000005 0.000020 -0.000001 -0.000039 -0.000005 8 O 0.000016 0.000000 -0.000041 0.009162 0.000038 0.000000 9 C 0.000001 -0.000000 -0.000001 0.000123 0.000001 0.000000 10 O -0.000001 0.000000 0.000004 0.000026 -0.000000 0.000000 11 C 0.000107 -0.000054 -0.000190 -0.000008 -0.000000 0.000000 12 H 0.000005 0.000001 0.000004 0.000001 -0.000000 -0.000000 13 H -0.000008 0.000023 -0.000018 0.000001 -0.000000 -0.000000 14 H -0.000000 0.000000 -0.000001 -0.000027 -0.000000 0.000000 15 C 0.000000 -0.000000 0.000000 0.000018 0.000000 -0.000000 16 C 0.000000 0.000000 -0.000000 0.000002 0.000000 0.000000 17 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 20 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 23 O -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 24 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 25 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 26 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 28 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 29 H 0.000000 -0.000000 0.000000 -0.000008 -0.000000 -0.000000 30 H 0.013457 -0.000805 0.000107 0.000120 0.000029 -0.000026 31 O 8.327552 0.229521 -0.040875 0.003417 -0.004582 0.022360 32 H 0.229521 0.377852 -0.006702 -0.000230 -0.000042 -0.000868 33 H -0.040875 -0.006702 0.609498 -0.005668 0.004031 -0.000176 34 H 0.003417 -0.000230 -0.005668 0.583470 -0.039149 0.007449 35 O -0.004582 -0.000042 0.004031 -0.039149 8.244619 0.235189 36 H 0.022360 -0.000868 -0.000176 0.007449 0.235189 0.384075 37 H 0.008423 -0.000168 -0.000059 0.005884 -0.001106 0.004509 38 O 0.000017 0.000001 -0.000053 -0.001941 0.001700 -0.000084 39 H 0.000000 0.000000 -0.000007 0.005080 -0.000022 0.000043 37 38 39 1 C 0.368343 0.271293 -0.032431 2 C -0.044595 -0.041927 -0.005149 3 C -0.008846 0.002848 -0.000132 4 O 0.000030 -0.000006 -0.000001 5 C 0.002579 0.002866 0.000727 6 C -0.044510 -0.036678 -0.017375 7 H -0.005077 0.001222 -0.000719 8 O 0.003197 -0.006184 0.021892 9 C -0.000071 0.000181 0.000022 10 O 0.000002 -0.000002 0.000030 11 C -0.000041 -0.000056 0.000001 12 H -0.000002 0.000000 0.000000 13 H 0.000004 0.000000 0.000000 14 H 0.000004 0.000006 -0.000002 15 C -0.000005 -0.000032 -0.000223 16 C 0.000018 -0.001525 0.000237 17 C 0.000000 0.000000 0.000022 18 C -0.000000 0.000000 -0.000000 19 C 0.000000 -0.000000 0.000000 20 C -0.000000 0.000000 -0.000005 21 H -0.000000 0.000000 -0.000000 22 H -0.000000 -0.000000 0.000000 23 O 0.000000 -0.000000 -0.000000 24 C -0.000000 -0.000000 -0.000000 25 H -0.000000 0.000000 -0.000000 26 H 0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 28 H 0.000000 -0.000002 -0.000000 29 H -0.000036 0.005273 0.000598 30 H 0.002349 -0.000013 -0.000014 31 O 0.008423 0.000017 0.000000 32 H -0.000168 0.000001 0.000000 33 H -0.000059 -0.000053 -0.000007 34 H 0.005884 -0.001941 0.005080 35 O -0.001106 0.001700 -0.000022 36 H 0.004509 -0.000084 0.000043 37 H 0.595266 -0.039453 0.007703 38 O -0.039453 8.234623 0.234641 39 H 0.007703 0.234641 0.380551 Mulliken charges: 1 1 C 0.098680 2 C 0.106921 3 C 0.289378 4 O -0.485329 5 C 0.124358 6 C 0.083215 7 H 0.142170 8 O -0.524024 9 C 0.305411 10 O -0.472843 11 C -0.065053 12 H 0.139408 13 H 0.163502 14 H 0.162766 15 C 0.058811 16 C -0.174498 17 C -0.177898 18 C 0.380569 19 C -0.199570 20 C -0.179322 21 H 0.145639 22 H 0.133096 23 O -0.505465 24 C -0.215757 25 H 0.171754 26 H 0.153490 27 H 0.151991 28 H 0.142937 29 H 0.146571 30 H 0.133804 31 O -0.634999 32 H 0.404713 33 H 0.144029 34 H 0.153379 35 O -0.625027 36 H 0.399722 37 H 0.145658 38 O -0.626719 39 H 0.404531 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.244339 2 C 0.260300 3 C 0.433407 4 O -0.485329 5 C 0.258162 6 C 0.225385 8 O -0.524024 9 C 0.468177 10 O -0.472843 11 C 0.237857 15 C 0.058811 16 C -0.027926 17 C -0.034961 18 C 0.380569 19 C -0.066475 20 C -0.033683 23 O -0.505465 24 C 0.261478 31 O -0.230286 35 O -0.225305 38 O -0.222188 APT charges: 1 1 C 0.428879 2 C 0.386449 3 C 0.888236 4 O -0.815469 5 C 0.411242 6 C 0.349620 7 H -0.052734 8 O -0.825943 9 C 1.087465 10 O -0.758924 11 C 0.462258 12 H -0.050430 13 H -0.023969 14 H -0.098350 15 C -0.251903 16 C 0.044280 17 C -0.146094 18 C 0.656464 19 C -0.170061 20 C 0.054139 21 H 0.050101 22 H 0.030610 23 O -0.936747 24 C 0.568769 25 H -0.014523 26 H -0.046549 27 H -0.047132 28 H 0.038707 29 H 0.054912 30 H -0.055472 31 O -0.657753 32 H 0.259786 33 H -0.087110 34 H -0.017091 35 O -0.626474 36 H 0.278818 37 H -0.033938 38 O -0.625779 39 H 0.291708 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.394941 2 C 0.369358 3 C 0.801125 4 O -0.815469 5 C 0.355770 6 C 0.296886 8 O -0.825943 9 C 0.989115 10 O -0.758924 11 C 0.387858 15 C -0.251903 16 C 0.099192 17 C -0.107387 18 C 0.656464 19 C -0.139451 20 C 0.104241 23 O -0.936747 24 C 0.460566 31 O -0.397967 35 O -0.347655 38 O -0.334071 Electronic spatial extent (au): = 7754.1168 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3030 Y= -3.4862 Z= 2.3594 Tot= 4.7983 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.2059 YY= -127.0697 ZZ= -117.8853 XY= -5.9810 XZ= 5.2534 YZ= -5.6542 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.1811 YY= -10.6828 ZZ= -1.4983 XY= -5.9810 XZ= 5.2534 YZ= -5.6542 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.3539 YYY= -19.7794 ZZZ= -0.4835 XYY= -3.2380 XXY= -88.3063 XXZ= 63.9113 XZZ= 27.8860 YZZ= 1.7823 YYZ= 11.5441 XYZ= -2.9269 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6780.8736 YYYY= -1333.6554 ZZZZ= -490.1684 XXXY= -102.6222 XXXZ= 55.1471 YYYX= -79.6500 YYYZ= -36.9247 ZZZX= 8.8440 ZZZY= -14.1804 XXYY= -1571.7488 XXZZ= -1358.8719 YYZZ= -285.2689 XXYZ= -11.7581 YYXZ= 49.8693 ZZXY= -4.8729 N-N= 1.818208245718D+03 E-N=-6.139255474989D+03 KE= 1.061421846677D+03 Exact polarizability: 221.739 -0.881 153.984 -11.950 1.413 115.754 Approx polarizability: 272.921 -0.391 254.377 -25.004 9.618 186.731 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2758 -1.4642 -0.0009 0.0009 0.0010 2.1747 Low frequencies --- 34.6561 49.5603 58.6222 Diagonal vibrational polarizability: 109.4255295 43.7837312 45.1470269 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 34.6558 49.5603 58.6218 Red. masses -- 4.7171 5.3389 4.4003 Frc consts -- 0.0033 0.0077 0.0089 IR Inten -- 0.6100 0.8991 0.3746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.07 -0.03 0.09 -0.07 -0.00 -0.03 2 6 -0.01 0.01 0.07 -0.06 0.08 0.02 -0.03 0.04 -0.00 3 6 -0.03 0.01 0.10 0.02 0.06 -0.09 0.01 0.05 0.03 4 8 -0.01 0.00 0.02 0.05 0.01 -0.10 0.04 0.01 0.01 5 6 -0.06 -0.01 -0.04 0.06 -0.08 -0.03 0.01 -0.03 -0.02 6 6 -0.05 -0.01 -0.07 -0.02 -0.09 0.04 -0.02 -0.05 -0.03 7 1 -0.08 -0.01 -0.11 -0.04 -0.15 0.04 -0.04 -0.07 -0.05 8 8 0.01 -0.03 -0.09 0.00 -0.07 0.03 0.00 -0.08 -0.04 9 6 0.01 -0.02 -0.11 0.00 -0.08 0.03 -0.00 -0.08 -0.02 10 8 0.00 -0.02 -0.10 0.00 -0.08 0.01 0.01 -0.08 -0.01 11 6 -0.03 -0.02 -0.09 0.08 -0.11 -0.01 0.04 -0.06 -0.02 12 1 -0.05 -0.05 -0.11 0.11 -0.15 0.03 0.04 -0.09 -0.01 13 1 -0.01 -0.02 -0.09 0.12 -0.10 -0.06 0.07 -0.05 -0.03 14 1 0.02 -0.02 -0.11 -0.00 -0.07 0.03 -0.02 -0.09 -0.02 15 6 0.01 -0.01 -0.11 0.01 -0.05 0.03 0.02 -0.05 0.01 16 6 0.01 0.00 -0.15 0.01 -0.02 -0.11 0.11 -0.06 0.15 17 6 0.04 0.01 -0.10 0.02 0.03 -0.15 0.13 -0.03 0.19 18 6 0.06 0.01 0.01 0.02 0.05 -0.04 0.06 0.02 0.07 19 6 0.05 0.00 0.04 0.02 0.02 0.12 -0.03 0.03 -0.08 20 6 0.03 -0.01 -0.02 0.02 -0.03 0.15 -0.05 -0.01 -0.11 21 1 0.03 -0.01 0.01 0.01 -0.05 0.26 -0.12 -0.00 -0.21 22 1 0.07 0.00 0.11 0.02 0.04 0.21 -0.09 0.07 -0.18 23 8 0.09 0.02 0.09 0.01 0.11 -0.11 0.09 0.06 0.10 24 6 0.14 0.01 0.27 0.01 0.14 0.00 -0.02 0.13 -0.13 25 1 0.17 0.01 0.34 0.01 0.19 -0.08 0.01 0.16 -0.11 26 1 0.04 -0.06 0.34 0.02 0.03 0.07 0.00 0.31 -0.24 27 1 0.25 0.06 0.28 0.00 0.24 0.10 -0.16 -0.02 -0.23 28 1 0.04 0.02 -0.12 0.02 0.05 -0.27 0.20 -0.03 0.30 29 1 0.00 0.00 -0.21 0.02 -0.04 -0.19 0.16 -0.09 0.23 30 1 -0.11 0.00 -0.04 0.11 -0.12 -0.04 -0.01 -0.02 -0.02 31 8 -0.13 0.03 0.13 0.08 -0.02 -0.10 -0.05 0.09 0.04 32 1 -0.14 0.03 0.16 0.12 -0.03 -0.18 -0.02 0.11 0.07 33 1 0.02 0.02 0.16 0.01 0.13 -0.16 0.04 0.08 0.06 34 1 0.07 -0.00 0.05 -0.08 0.15 0.02 -0.01 0.01 -0.00 35 8 -0.02 0.02 0.14 -0.10 0.13 0.06 -0.07 0.08 0.01 36 1 -0.09 0.03 0.17 -0.07 0.06 0.04 -0.09 0.11 0.02 37 1 -0.13 0.02 -0.01 -0.06 -0.09 0.09 -0.09 0.04 -0.04 38 8 -0.04 -0.01 -0.07 -0.15 -0.01 0.18 -0.12 -0.03 -0.07 39 1 -0.00 -0.04 -0.08 -0.11 0.04 0.16 -0.09 -0.07 -0.08 4 5 6 A A A Frequencies -- 77.8412 95.6043 111.1441 Red. masses -- 4.7459 4.8599 4.4574 Frc consts -- 0.0169 0.0262 0.0324 IR Inten -- 0.8993 2.0155 4.5621 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.08 -0.00 0.04 -0.04 -0.04 0.04 0.01 2 6 0.09 0.02 0.04 0.06 0.07 0.04 -0.05 0.03 0.01 3 6 0.04 -0.00 0.02 0.02 0.01 -0.08 -0.09 -0.02 -0.08 4 8 0.04 0.02 -0.09 -0.01 0.05 -0.10 -0.13 0.03 -0.00 5 6 0.03 0.00 -0.09 0.05 0.04 0.00 -0.08 0.08 0.05 6 6 0.02 0.00 -0.07 0.01 0.02 -0.01 -0.06 0.06 -0.01 7 1 0.04 -0.00 -0.05 0.02 0.02 -0.00 -0.08 0.10 -0.07 8 8 -0.02 0.01 -0.05 -0.02 -0.03 0.00 0.02 -0.01 -0.04 9 6 -0.05 0.02 -0.00 -0.01 -0.05 0.05 0.03 -0.03 -0.04 10 8 -0.02 0.02 -0.06 -0.02 -0.04 0.13 0.00 -0.01 0.08 11 6 0.04 -0.01 -0.08 0.02 0.04 0.12 -0.09 0.09 0.12 12 1 0.07 -0.05 -0.04 0.05 0.10 0.14 -0.13 0.18 0.06 13 1 0.07 -0.01 -0.12 -0.00 0.04 0.17 -0.14 0.08 0.23 14 1 -0.12 0.05 0.00 -0.00 -0.12 0.05 0.09 -0.10 -0.04 15 6 -0.01 0.01 0.09 -0.03 -0.03 0.00 0.02 -0.01 -0.10 16 6 -0.05 0.01 0.02 0.00 -0.03 0.05 0.02 -0.01 -0.12 17 6 -0.05 0.01 0.02 -0.01 -0.02 0.02 0.05 -0.02 -0.04 18 6 -0.02 -0.01 0.09 -0.05 0.01 -0.07 0.09 -0.03 0.07 19 6 0.03 -0.02 0.21 -0.09 0.01 -0.15 0.08 -0.03 0.06 20 6 0.03 -0.01 0.20 -0.07 -0.00 -0.11 0.05 -0.02 -0.02 21 1 0.05 -0.02 0.27 -0.10 0.00 -0.15 0.06 -0.02 0.01 22 1 0.06 -0.04 0.29 -0.12 0.03 -0.24 0.10 -0.04 0.14 23 8 -0.05 -0.01 0.02 -0.04 0.02 -0.06 0.13 -0.05 0.18 24 6 -0.11 0.01 -0.18 0.02 0.00 0.15 0.02 -0.01 -0.16 25 1 -0.17 0.03 -0.34 0.06 -0.00 0.27 0.01 -0.01 -0.20 26 1 0.06 0.01 -0.23 -0.13 -0.04 0.22 0.15 0.18 -0.30 27 1 -0.27 0.01 -0.12 0.17 0.04 0.13 -0.17 -0.16 -0.24 28 1 -0.08 0.02 -0.06 0.02 -0.02 0.08 0.05 -0.01 -0.05 29 1 -0.08 0.03 -0.06 0.03 -0.04 0.13 0.00 -0.00 -0.20 30 1 0.04 -0.01 -0.09 0.15 0.07 -0.01 -0.03 0.12 0.05 31 8 -0.06 -0.05 0.06 0.08 -0.12 -0.09 0.05 -0.10 -0.11 32 1 -0.08 -0.06 0.05 0.07 -0.16 -0.18 0.01 -0.14 -0.18 33 1 0.08 0.01 0.06 -0.02 0.03 -0.15 -0.16 -0.03 -0.17 34 1 0.20 0.05 0.01 0.17 0.18 0.01 -0.04 0.10 0.00 35 8 0.08 0.01 0.19 0.06 0.05 0.26 -0.02 -0.02 0.08 36 1 -0.00 -0.06 0.21 0.04 -0.18 0.24 0.01 -0.17 0.06 37 1 -0.04 0.08 -0.07 -0.05 0.12 -0.04 -0.05 0.01 0.02 38 8 0.03 -0.02 -0.18 -0.02 -0.00 -0.15 -0.01 0.06 0.04 39 1 -0.01 -0.11 -0.14 -0.06 -0.09 -0.11 0.04 0.10 0.01 7 8 9 A A A Frequencies -- 156.9822 166.4813 175.9914 Red. masses -- 5.0590 5.3310 5.2852 Frc consts -- 0.0735 0.0871 0.0964 IR Inten -- 1.1017 3.6828 3.2728 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.01 -0.06 -0.02 0.01 -0.03 0.01 -0.01 2 6 0.07 -0.01 0.02 -0.04 -0.02 0.04 -0.02 -0.01 0.03 3 6 0.11 0.01 0.04 0.03 -0.02 0.02 -0.01 -0.02 0.02 4 8 0.11 -0.00 0.05 0.05 -0.06 0.15 -0.03 -0.00 0.22 5 6 0.06 -0.01 -0.01 -0.01 -0.07 0.06 -0.11 0.07 0.02 6 6 0.03 -0.02 -0.01 -0.00 -0.06 0.09 -0.07 0.06 -0.07 7 1 0.06 -0.03 0.04 -0.02 -0.09 0.07 -0.08 0.09 -0.11 8 8 -0.06 0.01 0.02 0.04 -0.01 0.07 -0.05 0.04 -0.09 9 6 -0.04 -0.02 -0.01 0.01 0.08 0.00 -0.02 -0.00 -0.08 10 8 0.00 -0.01 -0.00 -0.04 0.05 -0.04 0.09 0.02 -0.14 11 6 0.07 -0.02 -0.02 -0.01 -0.04 -0.05 -0.04 0.02 -0.10 12 1 0.09 -0.05 0.01 -0.01 -0.10 -0.03 -0.12 -0.04 -0.19 13 1 0.09 -0.02 -0.06 -0.01 -0.05 -0.14 0.01 0.04 -0.08 14 1 0.02 -0.02 -0.01 0.03 0.11 0.00 -0.08 0.05 -0.07 15 6 -0.10 -0.05 -0.10 0.01 0.12 -0.02 -0.01 -0.08 0.02 16 6 -0.13 -0.04 -0.17 -0.03 0.12 -0.04 0.02 -0.09 0.09 17 6 -0.11 -0.03 -0.13 -0.04 0.09 -0.04 0.04 -0.08 0.09 18 6 -0.08 -0.02 0.01 0.00 0.06 0.00 -0.01 -0.05 0.02 19 6 -0.12 -0.02 -0.06 0.04 0.07 -0.01 -0.02 -0.06 0.06 20 6 -0.12 -0.03 -0.09 0.04 0.10 -0.02 -0.02 -0.08 0.05 21 1 -0.14 -0.04 -0.08 0.07 0.11 -0.02 -0.04 -0.08 0.03 22 1 -0.12 -0.01 -0.02 0.07 0.04 0.01 -0.03 -0.04 0.05 23 8 0.01 0.01 0.24 -0.01 -0.03 0.06 -0.03 0.04 -0.12 24 6 -0.14 0.12 0.01 0.04 -0.12 -0.04 -0.05 0.12 0.05 25 1 -0.03 0.17 0.18 -0.00 -0.21 -0.00 -0.05 0.22 -0.10 26 1 -0.23 0.41 -0.12 0.10 -0.05 -0.10 -0.05 -0.08 0.16 27 1 -0.26 -0.13 -0.18 0.07 -0.18 -0.11 -0.09 0.28 0.22 28 1 -0.09 -0.02 -0.15 -0.07 0.09 -0.04 0.06 -0.08 0.10 29 1 -0.14 -0.04 -0.23 -0.05 0.15 -0.04 0.04 -0.10 0.10 30 1 0.02 -0.00 -0.01 -0.10 -0.11 0.08 -0.27 0.12 0.05 31 8 0.13 0.05 0.03 0.23 -0.00 -0.05 0.26 0.01 -0.07 32 1 0.17 0.07 0.04 0.30 0.01 -0.10 0.28 0.01 -0.11 33 1 0.10 0.01 0.05 -0.04 -0.01 -0.09 -0.13 -0.06 -0.10 34 1 0.08 -0.03 0.02 -0.06 -0.03 0.04 -0.00 -0.01 0.02 35 8 0.04 0.03 0.01 -0.08 0.02 0.03 -0.03 -0.02 0.07 36 1 0.04 0.06 0.01 0.02 -0.09 -0.01 0.06 -0.20 0.03 37 1 0.04 -0.08 0.02 -0.05 0.15 -0.02 -0.08 -0.03 0.01 38 8 0.10 0.00 0.05 -0.17 -0.14 -0.20 0.06 0.05 0.01 39 1 0.09 0.05 0.04 -0.33 -0.38 -0.09 0.15 0.11 -0.04 10 11 12 A A A Frequencies -- 192.2178 243.1427 245.4385 Red. masses -- 5.5226 1.7980 1.9394 Frc consts -- 0.1202 0.0626 0.0688 IR Inten -- 5.5328 3.2967 3.5985 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.04 0.01 0.01 -0.02 0.02 -0.00 -0.01 2 6 -0.03 0.00 0.02 -0.00 0.01 -0.04 0.02 0.02 -0.05 3 6 -0.05 -0.01 -0.02 -0.04 0.01 -0.05 -0.02 0.01 -0.05 4 8 -0.06 0.03 -0.07 -0.01 -0.02 0.03 0.02 -0.02 0.01 5 6 0.00 -0.01 0.05 -0.02 -0.00 0.01 0.01 -0.02 0.01 6 6 0.00 0.04 0.20 0.01 0.00 -0.00 0.03 -0.02 0.02 7 1 0.06 0.02 0.28 0.01 0.02 -0.01 0.04 -0.01 0.03 8 8 -0.08 0.16 0.22 0.01 -0.01 -0.00 0.01 -0.00 0.02 9 6 0.06 0.06 0.04 0.00 0.00 0.02 0.01 0.01 -0.01 10 8 0.18 0.08 -0.08 0.02 -0.00 -0.02 -0.02 0.00 0.01 11 6 0.03 0.01 -0.04 -0.00 -0.02 -0.02 -0.01 0.00 0.01 12 1 -0.04 -0.02 -0.12 -0.02 -0.05 -0.03 -0.00 0.04 0.01 13 1 0.03 0.01 -0.05 0.02 -0.01 -0.03 -0.05 -0.01 0.01 14 1 0.15 0.19 0.03 -0.04 0.02 0.02 0.05 0.00 -0.01 15 6 0.01 -0.09 -0.01 0.02 -0.01 0.06 -0.01 0.01 -0.06 16 6 0.01 -0.09 -0.03 0.01 -0.00 0.02 -0.01 0.00 -0.02 17 6 0.02 -0.08 -0.05 -0.01 0.00 -0.03 -0.00 -0.01 0.01 18 6 0.03 -0.07 -0.02 -0.01 0.00 -0.03 0.00 -0.01 0.02 19 6 0.00 -0.08 -0.01 -0.00 0.00 -0.01 0.00 -0.01 0.00 20 6 0.01 -0.10 -0.01 0.02 -0.01 0.06 -0.01 0.01 -0.06 21 1 0.00 -0.10 -0.01 0.03 -0.01 0.07 -0.01 0.01 -0.08 22 1 -0.01 -0.06 0.01 -0.02 0.01 -0.05 0.02 -0.02 0.04 23 8 0.07 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.02 24 6 -0.03 0.16 0.03 0.00 -0.00 -0.01 -0.02 0.02 0.01 25 1 0.05 0.27 0.04 0.16 -0.06 0.48 -0.16 0.10 -0.46 26 1 -0.11 0.18 0.04 -0.33 0.36 -0.11 0.29 -0.32 0.11 27 1 -0.11 0.13 0.03 0.18 -0.30 -0.36 -0.21 0.30 0.36 28 1 0.02 -0.08 -0.07 -0.02 0.01 -0.05 -0.00 -0.01 0.03 29 1 0.02 -0.10 -0.04 0.01 -0.00 0.01 -0.02 0.01 -0.01 30 1 0.06 -0.12 0.04 -0.04 -0.01 0.01 0.01 -0.03 0.01 31 8 -0.08 -0.09 0.00 -0.03 0.11 -0.05 -0.03 0.13 -0.04 32 1 -0.12 -0.11 -0.04 0.01 0.15 0.01 0.03 0.19 0.03 33 1 -0.04 0.01 -0.02 -0.04 -0.01 -0.02 0.00 -0.00 -0.01 34 1 -0.09 0.00 0.03 0.03 0.08 -0.05 0.05 0.09 -0.06 35 8 0.01 -0.04 -0.06 0.07 -0.09 0.06 0.09 -0.09 0.06 36 1 0.05 -0.03 -0.07 0.09 -0.32 0.03 0.11 -0.31 0.04 37 1 0.07 0.24 -0.00 0.04 -0.01 -0.02 0.06 -0.01 -0.02 38 8 -0.07 -0.05 -0.16 -0.05 0.01 0.03 -0.07 -0.01 0.03 39 1 -0.31 -0.29 -0.02 -0.08 0.02 0.04 -0.17 -0.03 0.08 13 14 15 A A A Frequencies -- 270.5923 294.7651 307.5551 Red. masses -- 3.7621 5.8710 3.0294 Frc consts -- 0.1623 0.3006 0.1688 IR Inten -- 7.2126 0.9926 1.0414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.05 -0.13 -0.02 0.02 -0.04 -0.02 2 6 0.01 0.01 0.02 -0.03 -0.06 -0.08 0.05 -0.02 -0.01 3 6 0.01 -0.00 0.02 -0.00 -0.04 -0.09 0.07 -0.01 0.03 4 8 0.02 -0.02 0.00 -0.01 -0.07 -0.02 0.06 -0.03 -0.02 5 6 0.02 -0.00 -0.01 -0.00 -0.08 0.01 0.05 -0.01 -0.05 6 6 0.05 -0.02 -0.05 0.01 -0.05 0.07 0.03 -0.02 -0.02 7 1 -0.01 -0.02 -0.13 0.04 -0.05 0.11 0.08 -0.05 0.06 8 8 0.16 -0.06 -0.09 -0.01 0.02 0.09 -0.10 0.07 0.01 9 6 0.06 0.05 -0.04 0.01 0.06 0.01 -0.05 0.01 -0.06 10 8 -0.03 0.03 0.02 -0.08 0.03 0.02 -0.04 0.05 0.02 11 6 -0.05 0.07 0.03 -0.10 0.02 0.03 -0.09 0.13 0.04 12 1 -0.03 0.20 0.02 -0.08 0.15 0.02 -0.07 0.43 0.01 13 1 -0.16 0.03 0.10 -0.23 -0.03 0.06 -0.35 0.06 0.20 14 1 0.04 0.01 -0.04 0.07 0.07 0.00 0.03 -0.00 -0.06 15 6 0.06 0.09 -0.02 0.02 0.05 -0.03 -0.07 -0.04 -0.11 16 6 -0.03 0.06 0.02 0.01 0.04 0.00 -0.00 -0.04 -0.04 17 6 -0.06 -0.06 0.03 0.00 -0.04 0.02 0.06 -0.02 0.08 18 6 -0.03 -0.11 -0.00 0.04 -0.08 -0.00 0.04 0.01 0.05 19 6 0.07 -0.09 -0.01 0.07 -0.07 0.01 0.01 -0.01 0.10 20 6 0.11 0.03 -0.01 0.07 -0.00 -0.02 -0.04 -0.04 -0.00 21 1 0.19 0.05 -0.03 0.14 0.01 -0.03 -0.07 -0.05 0.01 22 1 0.11 -0.15 -0.03 0.08 -0.09 0.02 -0.00 0.01 0.14 23 8 -0.02 -0.06 -0.03 0.04 -0.03 -0.06 -0.00 0.04 -0.10 24 6 -0.18 0.16 0.08 -0.03 0.08 0.02 0.07 -0.02 -0.04 25 1 -0.01 0.35 0.19 0.07 0.16 0.12 0.12 -0.10 0.21 26 1 -0.41 0.23 0.10 -0.18 0.14 0.03 -0.08 0.11 -0.06 27 1 -0.27 0.09 0.04 -0.04 0.02 -0.03 0.23 -0.13 -0.20 28 1 -0.15 -0.09 0.06 -0.06 -0.06 0.05 0.10 -0.02 0.11 29 1 -0.09 0.14 0.06 -0.01 0.06 0.01 0.02 -0.08 -0.06 30 1 0.02 0.02 -0.00 0.02 -0.12 0.01 0.06 0.02 -0.05 31 8 0.00 -0.07 0.03 -0.06 0.19 -0.10 0.04 0.00 0.04 32 1 -0.06 -0.10 -0.00 -0.00 0.27 0.07 0.12 0.04 0.03 33 1 0.01 0.02 0.01 0.01 -0.11 -0.01 0.09 -0.01 0.06 34 1 -0.01 -0.02 0.03 0.03 0.04 -0.10 0.08 -0.04 -0.01 35 8 0.02 0.01 -0.05 -0.22 0.15 0.15 0.04 0.01 -0.01 36 1 0.01 0.12 -0.03 -0.33 0.09 0.18 -0.03 0.12 0.03 37 1 -0.03 0.02 0.02 0.14 -0.13 -0.04 0.02 -0.08 -0.02 38 8 -0.13 -0.02 0.02 0.26 -0.09 -0.06 -0.09 -0.05 0.05 39 1 -0.18 -0.07 0.05 0.26 -0.06 -0.07 -0.33 -0.09 0.15 16 17 18 A A A Frequencies -- 325.8180 345.1178 347.2052 Red. masses -- 4.6048 2.0888 4.9103 Frc consts -- 0.2880 0.1466 0.3488 IR Inten -- 17.6433 59.0279 4.6144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.07 -0.07 0.01 0.01 -0.01 -0.01 -0.03 2 6 -0.02 -0.06 -0.07 -0.10 -0.05 0.03 0.02 -0.02 0.00 3 6 0.01 -0.07 -0.04 -0.01 -0.02 0.02 0.03 -0.01 0.04 4 8 0.04 -0.12 0.04 0.04 -0.04 -0.05 0.02 -0.01 -0.02 5 6 0.06 0.02 0.00 0.07 0.01 -0.03 -0.01 0.00 -0.08 6 6 0.04 -0.02 -0.09 -0.03 0.00 -0.04 -0.01 0.01 -0.06 7 1 0.03 -0.04 -0.09 -0.06 -0.10 -0.02 0.03 -0.01 -0.00 8 8 0.02 0.06 -0.09 -0.04 0.06 -0.03 -0.10 0.06 -0.02 9 6 0.06 -0.00 0.01 0.01 0.01 -0.00 -0.12 0.06 0.08 10 8 0.29 0.07 -0.02 0.05 0.03 0.06 -0.16 0.05 0.02 11 6 0.02 0.11 0.07 0.09 -0.00 0.04 -0.08 0.05 -0.02 12 1 -0.07 0.34 -0.09 0.12 -0.04 0.08 -0.02 0.13 0.04 13 1 -0.18 0.06 0.24 0.12 0.00 -0.01 -0.15 0.02 -0.01 14 1 -0.07 -0.03 0.02 0.02 -0.06 -0.00 -0.26 0.10 0.09 15 6 0.04 -0.03 0.11 0.00 0.03 -0.03 0.02 -0.00 0.24 16 6 0.00 -0.02 0.05 -0.01 0.03 -0.01 0.04 0.01 0.10 17 6 -0.04 0.04 -0.08 0.00 0.00 0.03 -0.03 -0.02 -0.16 18 6 -0.06 0.07 -0.03 0.01 -0.01 0.01 0.05 -0.08 -0.15 19 6 -0.05 0.07 -0.06 0.02 -0.00 0.01 -0.01 -0.09 -0.16 20 6 -0.03 0.02 0.04 0.02 0.02 -0.02 0.06 -0.07 0.07 21 1 -0.08 0.00 0.05 0.04 0.02 -0.02 0.15 -0.04 0.05 22 1 -0.06 0.08 -0.08 0.03 -0.01 0.01 -0.04 -0.07 -0.20 23 8 -0.04 0.01 0.10 -0.01 -0.01 -0.02 0.18 -0.03 0.07 24 6 -0.02 -0.04 0.01 -0.02 0.01 0.01 0.11 0.06 -0.01 25 1 -0.11 -0.08 -0.15 0.01 0.03 0.04 0.07 0.14 -0.24 26 1 0.14 -0.11 0.00 -0.06 0.02 0.01 0.25 -0.04 -0.00 27 1 -0.07 0.02 0.09 -0.01 -0.00 -0.01 -0.06 0.13 0.12 28 1 -0.00 0.06 -0.15 -0.01 -0.00 0.05 -0.15 -0.03 -0.21 29 1 0.01 -0.02 0.06 -0.02 0.04 -0.01 0.07 -0.02 0.13 30 1 0.07 0.16 0.01 0.14 0.07 -0.05 -0.03 0.02 -0.07 31 8 -0.06 -0.01 -0.03 -0.03 -0.01 0.04 0.04 -0.00 0.05 32 1 -0.30 -0.07 0.09 0.77 0.25 -0.20 0.40 0.11 -0.07 33 1 0.03 -0.08 -0.01 0.05 0.08 0.03 0.04 0.00 0.06 34 1 0.05 -0.04 -0.09 -0.12 -0.08 0.04 0.04 -0.06 -0.00 35 8 -0.11 0.03 0.06 -0.08 -0.10 0.01 0.01 -0.01 -0.00 36 1 -0.28 0.14 0.13 -0.00 -0.26 -0.03 -0.03 0.05 0.02 37 1 0.03 -0.14 -0.06 -0.10 0.02 0.02 -0.03 -0.05 -0.02 38 8 -0.05 -0.05 0.04 0.01 0.04 -0.02 -0.05 -0.00 0.03 39 1 -0.23 -0.01 0.11 0.12 0.07 -0.06 -0.10 0.03 0.04 19 20 21 A A A Frequencies -- 361.3581 385.2689 411.6420 Red. masses -- 2.0944 2.0324 1.4576 Frc consts -- 0.1611 0.1777 0.1455 IR Inten -- 25.1982 4.7777 67.6252 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.05 -0.05 0.09 0.03 0.01 0.05 -0.06 2 6 0.00 0.03 0.04 -0.07 0.04 0.05 0.01 0.02 -0.04 3 6 -0.01 0.03 0.02 -0.00 0.02 -0.02 -0.02 -0.02 -0.01 4 8 -0.03 0.03 -0.07 0.10 -0.11 0.03 -0.00 -0.06 0.04 5 6 -0.01 -0.04 -0.00 0.08 -0.06 -0.03 0.00 -0.03 0.02 6 6 0.03 -0.02 0.05 0.03 -0.02 0.01 0.03 0.00 0.02 7 1 -0.00 -0.01 -0.00 0.01 -0.15 0.04 0.05 0.01 0.04 8 8 0.09 -0.08 0.02 0.01 -0.01 0.03 0.01 -0.01 0.03 9 6 0.04 -0.02 -0.02 -0.01 0.02 0.00 0.01 0.00 0.01 10 8 0.03 -0.04 -0.08 -0.03 0.01 -0.01 -0.01 -0.01 -0.01 11 6 -0.12 0.07 -0.02 -0.03 0.05 -0.01 -0.00 -0.02 -0.01 12 1 -0.16 0.33 -0.13 -0.01 0.24 -0.02 -0.01 -0.06 -0.01 13 1 -0.33 0.01 0.17 -0.21 -0.01 0.07 0.02 -0.02 -0.04 14 1 0.02 0.06 -0.02 -0.00 0.05 0.00 0.03 0.02 0.01 15 6 0.02 -0.04 0.03 -0.01 -0.01 0.01 -0.00 -0.00 -0.01 16 6 0.01 -0.04 0.02 0.00 -0.01 0.01 -0.00 -0.00 -0.01 17 6 -0.01 0.00 -0.03 -0.00 -0.01 -0.01 0.00 -0.00 0.00 18 6 -0.04 0.04 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 19 6 -0.03 0.04 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.01 20 6 -0.03 -0.01 0.03 -0.02 -0.02 0.00 -0.01 0.00 -0.01 21 1 -0.08 -0.02 0.04 -0.02 -0.02 0.00 -0.01 0.00 -0.02 22 1 -0.04 0.04 -0.00 -0.01 -0.00 0.02 0.00 -0.00 0.02 23 8 -0.04 0.02 0.04 0.01 0.01 0.00 -0.00 0.00 -0.01 24 6 -0.02 -0.03 0.00 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 25 1 -0.05 -0.06 -0.02 0.01 -0.01 -0.01 0.00 -0.00 0.01 26 1 0.03 -0.04 -0.01 0.03 0.00 -0.01 -0.01 0.00 -0.00 27 1 -0.01 -0.02 0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.01 28 1 0.04 0.02 -0.07 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 29 1 0.02 -0.05 0.03 0.02 -0.03 0.02 0.00 -0.00 -0.00 30 1 0.01 -0.13 -0.01 0.04 -0.08 -0.03 -0.02 -0.05 0.03 31 8 -0.01 0.02 0.02 0.01 -0.00 -0.02 -0.02 -0.03 -0.02 32 1 0.66 0.23 -0.18 -0.48 -0.17 0.11 0.27 0.06 -0.13 33 1 -0.00 0.05 0.02 0.03 0.13 -0.06 -0.03 0.00 -0.03 34 1 -0.04 0.03 0.05 -0.12 0.04 0.06 0.08 0.03 -0.05 35 8 0.02 0.02 -0.02 -0.02 -0.04 -0.00 0.04 -0.03 0.02 36 1 0.08 -0.01 -0.05 0.12 -0.18 -0.06 -0.54 0.66 0.28 37 1 -0.01 0.06 0.05 -0.09 0.15 0.03 0.04 0.06 -0.06 38 8 0.03 -0.01 -0.03 -0.01 0.09 -0.04 -0.03 0.08 0.00 39 1 0.14 -0.05 -0.06 0.53 0.17 -0.26 0.06 0.15 -0.05 22 23 24 A A A Frequencies -- 417.7248 432.1887 447.8301 Red. masses -- 1.6643 3.0970 2.4947 Frc consts -- 0.1711 0.3408 0.2948 IR Inten -- 110.9529 1.9405 146.4982 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.01 -0.00 -0.01 0.01 0.06 0.01 -0.11 2 6 0.04 -0.01 0.00 0.00 -0.00 0.01 0.06 0.02 -0.10 3 6 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.04 0.00 4 8 -0.03 0.05 -0.04 -0.00 0.01 -0.01 -0.00 -0.06 0.09 5 6 -0.03 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.05 6 6 -0.03 -0.02 -0.01 -0.00 -0.00 0.00 0.06 0.01 0.00 7 1 0.00 0.03 0.01 -0.01 0.00 -0.01 0.11 0.08 0.03 8 8 -0.05 0.03 0.01 0.01 0.01 0.00 0.01 -0.00 0.03 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.02 10 8 0.05 0.01 0.01 0.01 0.02 -0.00 -0.01 0.02 -0.00 11 6 -0.01 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.02 -0.01 12 1 -0.02 -0.00 -0.00 -0.00 0.03 -0.00 -0.01 -0.11 -0.00 13 1 -0.01 -0.01 0.03 -0.03 0.00 0.00 0.06 -0.01 -0.06 14 1 0.00 -0.02 0.00 -0.00 0.02 0.00 0.01 0.04 0.02 15 6 0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.02 0.00 -0.01 16 6 0.02 0.02 0.02 -0.07 0.02 -0.20 -0.02 0.00 -0.03 17 6 -0.01 0.01 -0.02 0.06 -0.03 0.19 -0.00 -0.01 0.02 18 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 19 6 0.02 0.00 0.02 -0.07 0.02 -0.21 -0.01 -0.01 -0.00 20 6 0.01 0.02 -0.02 0.06 -0.03 0.21 -0.01 -0.01 0.00 21 1 0.01 0.02 -0.05 0.14 -0.06 0.43 -0.00 -0.01 0.01 22 1 0.03 -0.01 0.04 -0.14 0.05 -0.39 -0.02 -0.01 -0.01 23 8 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.01 0.01 -0.01 24 6 -0.02 0.00 0.01 0.01 -0.00 0.00 0.02 0.00 -0.01 25 1 -0.00 0.02 0.01 -0.02 0.00 -0.07 0.01 -0.01 -0.00 26 1 -0.04 0.01 0.01 0.05 -0.05 0.02 0.03 0.00 -0.01 27 1 -0.03 -0.01 0.00 -0.01 0.04 0.05 0.04 0.00 -0.01 28 1 -0.02 0.01 -0.03 0.13 -0.05 0.38 -0.01 -0.01 0.04 29 1 0.03 0.01 0.05 -0.13 0.04 -0.41 -0.02 -0.00 -0.05 30 1 0.01 0.02 0.00 0.01 -0.01 -0.00 -0.05 -0.01 0.05 31 8 0.03 0.03 -0.00 0.01 0.02 -0.01 -0.09 -0.10 0.03 32 1 -0.01 0.03 0.04 -0.02 0.01 0.02 0.35 0.02 -0.16 33 1 0.00 -0.04 0.02 0.00 -0.00 -0.01 -0.01 -0.08 0.04 34 1 0.07 -0.03 -0.01 -0.00 0.00 0.01 0.15 -0.02 -0.12 35 8 0.05 -0.01 -0.00 0.01 -0.02 -0.00 -0.03 0.16 0.01 36 1 -0.05 0.13 0.04 -0.07 0.11 0.04 0.40 -0.52 -0.20 37 1 -0.03 -0.05 -0.01 -0.02 -0.00 0.01 0.17 0.00 -0.13 38 8 -0.10 -0.09 0.02 -0.02 -0.03 0.00 -0.07 0.03 0.03 39 1 0.86 0.09 -0.39 0.19 -0.01 -0.09 0.28 0.18 -0.14 25 26 27 A A A Frequencies -- 465.1165 499.8267 506.4723 Red. masses -- 4.6371 4.8173 4.2748 Frc consts -- 0.5910 0.7091 0.6461 IR Inten -- 3.8339 1.0652 15.0305 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.08 -0.00 -0.00 0.15 -0.04 -0.00 -0.07 2 6 -0.03 -0.01 0.04 0.04 0.17 0.13 0.01 0.01 -0.02 3 6 -0.02 -0.00 -0.03 -0.07 0.05 -0.06 0.01 0.03 0.02 4 8 -0.02 0.02 0.01 0.00 -0.14 0.10 -0.00 0.04 -0.04 5 6 0.02 0.05 0.05 -0.05 -0.11 -0.00 0.00 -0.05 0.02 6 6 0.04 0.01 -0.01 -0.01 -0.08 -0.10 -0.05 -0.05 0.01 7 1 -0.05 0.03 -0.14 -0.02 -0.13 -0.09 -0.03 -0.04 0.04 8 8 0.20 -0.05 -0.08 -0.09 0.13 -0.10 -0.09 -0.11 0.04 9 6 0.01 0.11 0.01 -0.02 -0.02 -0.00 -0.05 -0.09 0.04 10 8 -0.01 0.14 0.04 0.08 0.01 0.06 0.18 -0.10 -0.07 11 6 0.07 0.04 -0.00 -0.05 -0.12 0.08 -0.04 -0.02 0.01 12 1 0.10 -0.16 0.07 -0.08 -0.12 0.05 -0.13 0.21 -0.15 13 1 0.20 0.06 -0.18 -0.09 -0.14 0.04 -0.22 -0.07 0.22 14 1 -0.04 0.11 0.02 -0.07 -0.14 0.00 -0.13 -0.08 0.05 15 6 -0.08 -0.02 0.01 -0.00 0.02 0.01 -0.02 0.12 0.07 16 6 -0.12 -0.04 0.02 -0.01 0.03 -0.00 -0.11 0.17 -0.03 17 6 -0.10 -0.09 0.02 -0.01 0.01 0.01 -0.11 -0.02 0.06 18 6 -0.04 -0.08 0.05 0.01 -0.01 0.01 0.02 -0.11 0.10 19 6 -0.11 -0.11 0.06 0.01 -0.01 -0.00 -0.02 -0.10 0.00 20 6 -0.10 -0.06 -0.04 0.01 0.02 -0.01 0.01 0.10 -0.05 21 1 -0.10 -0.05 -0.10 0.02 0.02 -0.03 0.11 0.15 -0.20 22 1 -0.09 -0.13 0.04 0.00 -0.01 -0.02 0.00 -0.15 -0.15 23 8 0.05 0.16 -0.02 0.01 -0.01 -0.01 0.06 0.06 -0.05 24 6 0.20 0.04 -0.06 0.01 0.01 -0.00 0.12 0.05 -0.04 25 1 0.08 -0.16 -0.03 0.02 0.02 -0.00 0.09 -0.01 -0.02 26 1 0.32 0.04 -0.10 -0.00 0.00 0.00 0.15 0.04 -0.04 27 1 0.35 0.03 -0.12 0.00 0.01 0.00 0.19 0.06 -0.06 28 1 -0.17 -0.11 -0.00 -0.04 0.00 0.00 -0.34 -0.06 0.01 29 1 -0.14 -0.02 0.00 -0.02 0.04 -0.02 -0.22 0.27 -0.12 30 1 0.03 0.06 0.04 -0.08 0.07 0.01 0.03 -0.07 0.02 31 8 -0.04 0.02 -0.04 -0.11 -0.01 -0.08 0.04 -0.00 0.03 32 1 0.04 0.05 -0.04 0.21 0.08 -0.22 -0.06 -0.05 0.02 33 1 -0.03 -0.00 -0.04 -0.10 0.10 -0.13 0.01 0.02 0.03 34 1 -0.09 0.04 0.05 -0.10 0.34 0.15 0.06 -0.04 -0.03 35 8 -0.02 -0.03 -0.00 0.17 0.12 -0.07 0.02 -0.01 -0.00 36 1 -0.13 0.15 0.05 0.25 0.27 -0.08 0.04 -0.05 -0.01 37 1 -0.02 -0.00 0.09 -0.23 -0.00 0.20 -0.03 -0.03 -0.06 38 8 -0.01 -0.09 -0.01 0.08 -0.08 -0.05 0.03 0.07 0.00 39 1 0.24 -0.16 -0.09 -0.05 -0.26 0.04 -0.14 0.14 0.06 28 29 30 A A A Frequencies -- 530.6528 552.5660 583.9339 Red. masses -- 2.9802 5.8957 5.3747 Frc consts -- 0.4944 1.0606 1.0798 IR Inten -- 6.6071 13.8086 32.4295 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.03 0.07 -0.04 -0.04 0.02 -0.07 2 6 -0.01 -0.00 0.01 0.03 -0.05 0.02 0.02 -0.00 0.00 3 6 -0.00 -0.01 -0.00 -0.01 -0.10 0.09 -0.03 -0.02 0.06 4 8 -0.00 -0.00 -0.00 -0.09 -0.09 -0.16 -0.09 -0.01 -0.12 5 6 -0.00 0.02 -0.01 -0.10 -0.12 -0.09 -0.02 -0.15 0.09 6 6 0.02 0.01 -0.01 0.03 0.03 -0.04 -0.01 -0.10 -0.02 7 1 0.01 0.02 -0.04 0.03 0.02 -0.03 -0.06 -0.09 -0.09 8 8 0.03 -0.00 -0.02 0.05 0.20 -0.04 0.08 -0.09 -0.05 9 6 -0.03 0.03 0.08 0.15 0.03 0.03 -0.07 0.09 0.04 10 8 -0.02 0.03 -0.00 -0.02 -0.04 0.08 0.13 0.20 0.05 11 6 -0.00 0.02 -0.02 -0.12 -0.20 0.07 -0.06 -0.11 0.06 12 1 0.00 0.01 -0.01 -0.11 -0.25 0.09 -0.09 -0.22 0.05 13 1 0.01 0.02 -0.03 -0.09 -0.19 0.00 -0.11 -0.15 -0.16 14 1 -0.16 0.08 0.08 0.18 -0.05 0.03 -0.11 0.04 0.04 15 6 0.03 -0.05 0.19 0.12 -0.03 0.02 -0.16 -0.01 -0.04 16 6 0.00 -0.02 -0.11 -0.02 -0.07 -0.02 -0.03 0.01 0.00 17 6 0.06 0.05 -0.01 -0.03 -0.11 -0.01 0.03 0.14 0.03 18 6 0.13 0.01 0.23 -0.07 -0.02 0.10 0.08 0.05 -0.12 19 6 0.02 0.04 -0.00 0.00 -0.01 -0.01 -0.02 0.02 0.04 20 6 -0.06 -0.03 -0.10 0.05 0.02 -0.03 -0.10 -0.10 0.01 21 1 -0.19 0.01 -0.42 -0.03 0.02 -0.11 -0.06 -0.12 0.14 22 1 -0.16 0.14 -0.33 0.05 -0.08 -0.17 -0.09 0.14 0.28 23 8 -0.01 -0.07 -0.08 -0.08 0.15 0.03 0.09 -0.15 -0.03 24 6 -0.06 -0.02 0.01 0.03 -0.00 -0.01 -0.01 0.00 0.01 25 1 0.02 0.09 0.02 -0.09 -0.18 0.01 0.11 0.19 -0.01 26 1 -0.17 -0.04 0.05 0.15 -0.01 -0.04 -0.15 0.01 0.04 27 1 -0.09 0.00 0.04 0.17 0.01 -0.05 -0.16 -0.01 0.05 28 1 -0.01 0.11 -0.38 -0.01 -0.08 -0.14 0.07 0.11 0.21 29 1 -0.05 -0.04 -0.46 -0.11 0.01 -0.08 0.11 -0.12 0.08 30 1 -0.01 0.01 -0.01 0.02 -0.08 -0.11 0.13 -0.14 0.06 31 8 -0.00 0.01 -0.00 0.15 0.09 0.05 0.10 0.05 0.05 32 1 0.00 0.01 0.01 -0.11 0.07 0.31 -0.08 0.01 0.16 33 1 -0.00 -0.00 -0.00 -0.02 -0.16 0.12 -0.04 -0.07 0.08 34 1 -0.02 0.00 0.01 0.08 -0.13 0.02 0.09 -0.07 -0.00 35 8 -0.01 -0.01 0.00 -0.03 0.04 0.01 0.02 0.03 -0.01 36 1 -0.01 0.01 0.00 0.08 -0.03 -0.04 0.09 -0.02 -0.03 37 1 -0.00 0.00 0.02 0.05 0.13 -0.05 -0.05 0.03 -0.07 38 8 -0.01 -0.02 0.00 -0.05 0.11 -0.02 0.01 0.11 -0.01 39 1 0.02 -0.04 -0.01 -0.08 0.13 -0.01 -0.13 0.18 0.03 31 32 33 A A A Frequencies -- 613.4549 648.3918 655.8429 Red. masses -- 4.9117 6.8372 4.8481 Frc consts -- 1.0890 1.6936 1.2286 IR Inten -- 26.8425 3.2224 7.5223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 -0.14 -0.03 -0.00 -0.01 0.16 0.02 0.00 2 6 -0.07 0.08 -0.14 0.02 -0.01 0.02 -0.10 0.05 -0.07 3 6 -0.01 0.24 0.00 0.00 -0.03 0.00 -0.07 0.16 0.03 4 8 0.08 0.16 0.06 -0.03 -0.02 -0.02 0.04 0.07 0.03 5 6 0.01 -0.14 0.08 0.02 -0.02 0.05 -0.05 -0.03 -0.08 6 6 -0.07 -0.14 -0.01 -0.03 -0.03 0.01 0.16 0.05 -0.04 7 1 -0.07 -0.12 -0.01 -0.04 -0.05 0.01 0.22 0.15 -0.03 8 8 -0.00 0.02 -0.01 -0.01 -0.05 0.00 0.07 0.16 -0.05 9 6 0.03 0.09 -0.03 -0.05 0.01 -0.01 0.06 -0.02 0.07 10 8 -0.02 0.13 0.05 0.01 0.12 0.01 0.02 -0.13 -0.00 11 6 -0.08 -0.08 0.04 0.01 0.03 -0.01 -0.07 -0.11 0.01 12 1 -0.04 0.00 0.07 0.02 -0.07 0.02 -0.08 0.03 -0.04 13 1 -0.28 -0.16 -0.08 0.03 0.02 -0.14 -0.12 -0.11 0.17 14 1 0.03 0.05 -0.03 -0.08 0.02 -0.02 0.08 -0.05 0.08 15 6 0.08 -0.04 0.01 0.04 0.09 0.01 -0.06 0.03 0.01 16 6 0.02 -0.08 0.00 0.35 0.10 -0.10 0.01 0.08 -0.04 17 6 0.01 -0.06 -0.03 0.23 -0.27 -0.11 0.02 0.03 0.03 18 6 -0.03 0.01 0.06 -0.03 -0.10 0.01 0.02 -0.02 -0.06 19 6 0.05 0.02 -0.03 -0.26 -0.10 0.07 -0.13 -0.03 0.07 20 6 0.07 -0.02 -0.01 -0.16 0.26 0.09 -0.14 0.06 0.02 21 1 0.01 -0.02 -0.06 -0.07 0.29 0.04 -0.11 0.05 0.08 22 1 0.06 -0.02 -0.16 -0.17 -0.20 -0.01 -0.14 0.01 0.22 23 8 -0.07 0.08 0.03 -0.03 -0.01 0.01 0.08 -0.10 -0.03 24 6 -0.02 -0.01 0.00 -0.06 -0.06 0.01 0.02 0.00 -0.01 25 1 -0.09 -0.11 0.01 -0.06 -0.06 0.01 0.10 0.13 -0.01 26 1 0.06 -0.01 -0.01 -0.05 -0.05 0.01 -0.07 0.01 0.02 27 1 0.06 -0.00 -0.02 -0.05 -0.05 0.01 -0.07 -0.01 0.02 28 1 0.07 -0.03 -0.15 0.15 -0.28 -0.11 -0.03 -0.01 0.18 29 1 -0.02 -0.06 -0.06 0.29 0.16 -0.07 0.05 0.05 0.03 30 1 -0.01 -0.11 0.09 0.05 -0.03 0.04 -0.10 -0.00 -0.07 31 8 -0.01 -0.09 0.06 0.01 0.01 -0.00 0.03 -0.04 0.06 32 1 -0.06 -0.24 -0.32 0.00 0.03 0.06 -0.06 -0.17 -0.20 33 1 0.01 0.33 -0.04 -0.01 -0.06 0.01 -0.04 0.29 -0.03 34 1 0.06 0.02 -0.16 0.03 -0.00 0.01 -0.12 -0.01 -0.06 35 8 0.03 -0.08 0.01 0.02 0.02 -0.01 -0.10 -0.09 0.03 36 1 -0.13 -0.14 0.05 0.06 0.02 -0.02 -0.23 -0.11 0.07 37 1 0.00 -0.19 -0.14 -0.06 -0.00 -0.00 0.28 0.01 -0.03 38 8 0.08 -0.01 0.00 0.01 0.03 -0.00 -0.01 -0.08 0.01 39 1 -0.05 0.16 0.02 -0.07 0.04 0.02 0.11 -0.14 -0.02 34 35 36 A A A Frequencies -- 709.9563 724.6413 779.8186 Red. masses -- 3.6998 5.4235 5.0743 Frc consts -- 1.0987 1.6779 1.8181 IR Inten -- 0.2334 1.2232 38.2145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.17 0.03 -0.03 0.16 0.11 0.12 2 6 0.02 -0.02 -0.02 -0.09 0.10 0.04 0.04 -0.10 0.05 3 6 0.04 -0.02 -0.02 -0.24 0.07 0.09 0.17 -0.04 -0.05 4 8 0.02 0.01 0.01 -0.13 -0.06 -0.06 0.09 0.13 0.01 5 6 0.01 -0.01 0.04 0.04 -0.01 0.01 0.02 -0.05 0.17 6 6 -0.05 0.00 0.04 0.25 -0.07 -0.07 0.08 0.06 0.04 7 1 -0.08 -0.03 0.01 0.41 0.03 0.07 0.06 0.22 -0.08 8 8 0.03 0.05 -0.01 -0.12 -0.10 0.01 -0.06 -0.00 -0.15 9 6 0.07 -0.01 -0.14 -0.13 -0.05 -0.05 -0.17 -0.03 -0.02 10 8 -0.02 -0.03 0.01 0.03 0.06 0.00 0.03 0.02 -0.02 11 6 -0.00 -0.02 0.03 0.07 0.09 -0.01 -0.11 -0.13 0.03 12 1 0.00 -0.02 0.03 0.07 -0.09 0.03 -0.17 -0.12 -0.04 13 1 -0.01 -0.03 0.01 0.22 0.13 -0.12 -0.23 -0.18 -0.05 14 1 0.25 -0.06 -0.15 -0.11 -0.08 -0.06 -0.30 -0.12 -0.01 15 6 -0.06 0.02 -0.17 -0.04 0.02 -0.10 -0.07 0.03 -0.03 16 6 0.01 0.00 0.17 0.04 0.00 0.06 0.07 0.05 -0.00 17 6 -0.07 0.06 -0.10 -0.01 -0.01 -0.06 0.04 0.02 -0.03 18 6 0.09 -0.03 0.21 0.02 -0.01 0.11 0.02 -0.01 0.02 19 6 -0.12 0.02 -0.09 0.06 -0.00 -0.08 0.05 -0.05 -0.04 20 6 -0.03 0.01 0.18 0.10 -0.03 0.04 0.07 -0.08 -0.01 21 1 -0.07 -0.00 0.17 0.15 -0.02 0.05 0.18 -0.06 -0.02 22 1 -0.28 0.12 -0.46 0.04 -0.02 -0.25 0.06 -0.07 -0.05 23 8 0.05 -0.07 -0.05 -0.05 0.06 0.01 -0.06 0.08 0.03 24 6 0.03 0.01 -0.01 -0.02 -0.01 0.01 -0.05 -0.02 0.01 25 1 0.09 0.11 -0.03 -0.07 -0.08 0.01 -0.12 -0.13 0.02 26 1 -0.05 -0.01 0.02 0.03 -0.01 -0.00 0.03 -0.02 -0.01 27 1 -0.02 0.03 0.02 0.04 0.00 -0.01 0.03 -0.02 -0.02 28 1 -0.24 0.09 -0.45 -0.04 0.02 -0.20 0.02 0.01 -0.02 29 1 -0.01 0.01 0.14 0.06 -0.01 0.09 0.14 -0.02 0.02 30 1 0.03 -0.02 0.03 0.09 -0.02 0.01 0.07 -0.11 0.16 31 8 -0.02 -0.01 -0.01 0.11 0.03 0.07 -0.08 -0.01 -0.08 32 1 0.01 0.02 0.01 -0.08 -0.09 -0.03 0.03 0.08 0.06 33 1 0.05 -0.05 0.01 -0.26 0.18 -0.00 0.18 -0.07 -0.04 34 1 0.03 -0.01 -0.02 -0.12 0.05 0.05 -0.11 -0.13 0.08 35 8 0.01 0.00 0.00 -0.05 -0.01 0.01 -0.10 -0.05 0.01 36 1 0.00 -0.01 0.00 -0.05 0.01 0.01 -0.08 -0.04 0.00 37 1 0.01 0.03 -0.01 0.15 -0.02 -0.01 0.20 0.24 0.08 38 8 -0.00 0.02 -0.00 0.01 -0.06 0.02 -0.06 0.06 -0.01 39 1 0.01 0.02 -0.01 0.07 -0.11 0.01 0.07 -0.15 -0.02 37 38 39 A A A Frequencies -- 796.2988 817.4757 829.2804 Red. masses -- 4.6811 3.5785 3.6816 Frc consts -- 1.7488 1.4090 1.4917 IR Inten -- 10.2604 60.8017 13.9356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.06 -0.04 -0.06 0.05 0.01 -0.01 2 6 -0.02 0.02 -0.04 0.04 -0.07 0.12 0.02 -0.04 0.09 3 6 0.04 0.03 -0.02 -0.05 -0.04 0.05 0.05 0.01 0.00 4 8 0.08 -0.08 -0.00 -0.09 0.15 0.08 0.04 0.04 0.01 5 6 -0.14 0.08 -0.20 0.08 -0.06 -0.03 -0.04 0.01 -0.04 6 6 -0.09 0.10 -0.05 0.10 -0.14 -0.08 0.06 0.00 -0.07 7 1 -0.08 0.14 -0.04 0.11 -0.29 -0.00 0.13 0.09 -0.02 8 8 0.07 -0.08 0.09 0.03 0.08 0.03 -0.05 -0.07 0.03 9 6 -0.01 0.03 0.22 0.04 0.06 0.08 -0.01 -0.02 0.08 10 8 0.08 0.03 0.04 -0.03 -0.07 -0.01 0.02 0.08 0.03 11 6 -0.08 -0.04 -0.02 0.10 0.00 -0.04 -0.07 -0.02 -0.03 12 1 -0.10 -0.09 -0.03 0.15 0.34 -0.03 -0.08 -0.11 -0.01 13 1 0.04 0.01 0.04 -0.15 -0.06 0.17 -0.03 -0.02 -0.11 14 1 0.02 0.07 0.23 0.04 0.10 0.08 -0.04 -0.02 0.08 15 6 -0.12 0.04 -0.11 -0.04 0.01 -0.01 0.07 -0.02 -0.03 16 6 0.08 0.07 0.00 0.03 0.05 -0.02 -0.09 -0.15 0.02 17 6 0.03 0.04 -0.08 0.02 0.04 -0.03 -0.05 -0.13 -0.01 18 6 0.06 -0.02 0.13 0.04 -0.01 0.07 -0.01 0.00 0.10 19 6 -0.01 -0.07 -0.10 -0.04 -0.05 -0.06 0.02 0.17 -0.09 20 6 0.03 -0.12 -0.02 -0.01 -0.07 -0.03 -0.01 0.19 -0.02 21 1 0.28 -0.14 0.33 0.14 -0.09 0.23 -0.05 0.09 0.43 22 1 0.07 -0.09 0.20 0.04 -0.06 0.28 0.29 0.02 0.50 23 8 -0.07 0.08 0.01 -0.03 0.04 -0.00 0.05 -0.09 -0.05 24 6 -0.05 -0.03 0.01 -0.02 -0.01 0.00 0.06 0.03 -0.02 25 1 -0.11 -0.13 0.04 -0.05 -0.06 0.03 0.15 0.15 0.00 26 1 0.01 -0.02 -0.01 0.00 -0.01 -0.00 -0.03 0.04 0.01 27 1 0.03 -0.03 -0.02 0.01 -0.02 -0.01 -0.02 0.03 0.01 28 1 0.05 0.02 0.06 0.03 0.02 0.10 0.06 -0.10 -0.07 29 1 0.25 -0.04 0.27 0.13 -0.02 0.15 -0.18 -0.04 0.11 30 1 -0.17 0.15 -0.20 -0.10 -0.00 0.01 -0.09 0.04 -0.03 31 8 0.00 -0.01 0.03 -0.04 0.01 -0.11 -0.04 -0.00 -0.06 32 1 0.02 -0.04 -0.07 0.01 0.08 0.03 0.01 0.04 -0.02 33 1 0.11 0.12 -0.00 -0.18 -0.18 -0.02 0.04 0.05 -0.05 34 1 -0.00 0.06 -0.04 0.08 -0.16 0.12 -0.02 -0.10 0.10 35 8 0.02 -0.00 -0.00 -0.02 0.00 -0.01 -0.04 -0.02 -0.00 36 1 -0.03 -0.01 0.02 0.16 0.07 -0.06 0.06 0.03 -0.03 37 1 -0.04 -0.08 0.01 -0.22 -0.03 -0.03 -0.06 0.01 0.01 38 8 0.01 -0.03 0.00 -0.00 0.05 -0.01 -0.02 0.02 0.00 39 1 -0.04 -0.03 0.02 -0.10 0.19 -0.00 -0.02 0.03 -0.00 40 41 42 A A A Frequencies -- 836.7431 854.9532 871.6930 Red. masses -- 1.6088 1.7846 2.9425 Frc consts -- 0.6636 0.7685 1.3173 IR Inten -- 4.9148 25.1944 23.8222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 0.02 0.04 -0.05 -0.06 -0.11 2 6 -0.01 0.03 -0.06 -0.01 0.02 -0.08 -0.03 0.01 0.11 3 6 -0.02 -0.01 -0.01 -0.02 -0.02 -0.01 0.03 0.05 -0.01 4 8 -0.02 -0.03 -0.02 -0.02 -0.01 -0.00 0.04 -0.08 -0.07 5 6 0.03 -0.02 0.05 0.03 -0.03 0.04 0.04 0.09 0.19 6 6 -0.04 0.01 0.05 -0.04 0.01 0.05 0.05 0.04 -0.07 7 1 -0.08 -0.01 -0.00 -0.10 -0.05 -0.01 0.14 0.20 -0.04 8 8 0.01 0.03 -0.05 0.01 0.03 -0.06 0.00 0.02 0.05 9 6 -0.01 0.00 -0.04 -0.03 -0.01 0.01 0.03 0.06 -0.05 10 8 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 -0.04 -0.06 -0.12 11 6 0.03 0.01 0.01 0.04 0.02 -0.01 -0.08 -0.03 0.11 12 1 0.03 0.05 0.00 0.05 0.11 -0.02 -0.21 -0.33 -0.00 13 1 -0.00 0.00 0.02 -0.04 -0.01 0.03 0.17 0.05 -0.04 14 1 -0.07 -0.01 -0.04 -0.14 -0.01 0.02 0.04 0.23 -0.05 15 6 0.01 -0.00 0.04 0.02 -0.01 0.03 0.02 -0.01 0.04 16 6 0.02 0.01 0.03 -0.03 -0.02 -0.06 -0.00 0.02 -0.03 17 6 0.02 0.01 0.05 -0.04 -0.02 -0.12 -0.01 0.03 -0.04 18 6 0.02 -0.01 0.03 0.02 -0.01 0.10 0.02 -0.01 0.04 19 6 -0.04 -0.00 -0.11 0.01 0.03 -0.02 -0.03 -0.02 -0.02 20 6 -0.02 -0.01 -0.06 0.00 0.03 -0.00 -0.01 -0.02 -0.01 21 1 0.14 -0.06 0.35 -0.01 0.01 0.06 0.02 -0.02 0.02 22 1 0.22 -0.10 0.71 0.04 0.02 0.01 0.01 -0.02 0.17 23 8 -0.01 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.01 24 6 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 25 1 -0.00 -0.02 0.04 0.02 0.02 0.00 -0.01 -0.01 0.01 26 1 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 27 1 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 28 1 -0.12 0.05 -0.34 0.26 -0.12 0.69 0.09 -0.02 0.28 29 1 -0.05 0.03 -0.23 0.13 -0.07 0.49 0.06 -0.01 0.13 30 1 0.07 -0.06 0.05 0.04 -0.09 0.04 0.29 0.29 0.14 31 8 0.02 0.00 0.04 0.02 -0.00 0.04 -0.00 0.01 -0.01 32 1 -0.01 -0.02 0.02 -0.00 -0.02 0.03 -0.02 0.00 -0.02 33 1 -0.00 -0.02 0.03 -0.01 -0.08 0.04 0.09 0.24 -0.07 34 1 -0.01 0.07 -0.07 -0.02 0.09 -0.08 0.01 -0.04 0.10 35 8 0.02 0.01 0.00 0.02 0.01 0.00 -0.00 -0.01 -0.01 36 1 -0.05 -0.03 0.02 -0.08 -0.04 0.03 0.13 0.06 -0.05 37 1 0.07 0.02 0.00 0.09 0.03 0.02 -0.23 -0.14 -0.05 38 8 0.01 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.03 0.01 39 1 0.03 -0.05 -0.00 0.04 -0.07 -0.00 -0.07 0.15 0.01 43 44 45 A A A Frequencies -- 905.3378 911.8501 958.6141 Red. masses -- 3.0683 2.8700 2.5059 Frc consts -- 1.4817 1.4060 1.3568 IR Inten -- 15.5666 16.3697 5.6304 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.07 -0.01 -0.03 -0.10 0.07 0.05 0.02 2 6 -0.02 0.06 -0.10 -0.00 -0.04 0.09 0.03 -0.06 -0.00 3 6 0.02 -0.08 -0.07 -0.08 0.06 0.07 -0.08 0.03 0.07 4 8 -0.04 0.03 0.01 0.01 -0.06 -0.03 0.01 0.00 0.03 5 6 0.06 0.06 0.03 0.03 -0.07 0.07 0.03 0.03 -0.13 6 6 0.04 -0.05 -0.09 -0.09 0.16 0.06 -0.08 0.00 0.02 7 1 -0.01 -0.18 -0.08 -0.08 0.41 -0.06 -0.10 -0.13 0.07 8 8 0.03 0.02 0.02 0.04 0.03 -0.07 0.02 -0.05 0.03 9 6 -0.08 0.11 0.13 -0.07 0.04 0.12 -0.07 0.10 -0.09 10 8 -0.01 -0.07 -0.11 -0.01 -0.05 -0.02 0.01 -0.01 -0.06 11 6 0.00 -0.07 0.08 0.10 -0.02 -0.04 0.03 -0.09 0.15 12 1 -0.06 0.04 -0.04 0.12 0.30 -0.08 0.07 0.05 0.16 13 1 -0.08 -0.09 0.17 -0.20 -0.10 0.16 -0.08 -0.13 0.18 14 1 -0.14 0.26 0.14 -0.17 0.03 0.13 -0.06 0.20 -0.10 15 6 -0.07 0.03 -0.09 -0.06 0.02 -0.07 -0.02 0.01 0.01 16 6 -0.00 -0.06 0.02 0.00 -0.04 0.02 0.00 -0.02 0.01 17 6 0.03 -0.10 0.03 0.02 -0.07 0.01 0.00 -0.03 -0.03 18 6 -0.02 0.01 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.01 19 6 0.07 0.07 0.03 0.06 0.04 0.03 -0.01 0.03 -0.05 20 6 0.01 0.04 0.00 0.01 0.03 -0.01 0.02 -0.00 0.07 21 1 0.03 0.03 0.11 0.05 0.02 0.13 -0.14 0.07 -0.47 22 1 -0.00 0.08 -0.29 -0.02 0.06 -0.27 0.11 -0.02 0.30 23 8 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 24 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 1 0.02 0.03 -0.02 0.01 0.02 -0.01 0.01 0.01 0.01 26 1 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 27 1 -0.01 0.01 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.00 28 1 -0.01 -0.04 -0.37 0.01 -0.03 -0.21 0.09 -0.04 0.13 29 1 -0.04 -0.05 -0.02 -0.02 -0.03 -0.01 -0.05 -0.00 -0.14 30 1 0.16 0.34 0.03 0.06 -0.28 0.06 0.16 0.29 -0.14 31 8 0.02 -0.01 0.09 -0.00 0.01 -0.06 -0.01 0.00 -0.05 32 1 0.03 0.01 0.14 -0.04 -0.02 -0.11 -0.02 -0.03 -0.13 33 1 0.02 -0.23 0.04 -0.07 0.21 -0.03 -0.10 0.05 0.04 34 1 -0.13 0.26 -0.09 0.15 -0.20 0.07 0.12 -0.22 -0.01 35 8 0.01 0.00 -0.00 0.02 0.02 -0.00 0.00 0.02 0.01 36 1 -0.15 -0.08 0.04 0.16 0.10 -0.04 0.02 0.03 0.00 37 1 -0.12 -0.03 0.10 0.04 -0.05 -0.10 0.24 0.10 -0.03 38 8 0.01 0.01 -0.01 0.00 -0.05 0.02 -0.01 -0.00 0.01 39 1 0.03 -0.08 -0.01 -0.05 0.10 0.02 0.03 -0.10 0.01 46 47 48 A A A Frequencies -- 971.0552 979.9854 993.0385 Red. masses -- 1.5041 1.9673 1.5405 Frc consts -- 0.8356 1.1132 0.8950 IR Inten -- 7.4001 5.4863 8.8016 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.04 -0.01 0.01 0.03 0.02 0.00 2 6 0.02 -0.04 -0.01 0.01 -0.04 -0.01 0.00 0.00 0.00 3 6 -0.01 0.04 0.04 0.04 0.07 0.04 -0.04 -0.02 0.00 4 8 0.00 -0.01 0.00 -0.00 -0.03 -0.02 0.00 0.01 0.01 5 6 -0.01 0.02 -0.04 -0.05 0.02 0.00 0.04 0.00 -0.01 6 6 -0.02 -0.05 0.04 0.03 -0.10 0.08 -0.04 0.05 -0.03 7 1 -0.06 -0.18 0.06 -0.05 -0.31 0.08 -0.01 0.08 -0.01 8 8 -0.00 -0.01 -0.01 0.05 0.06 -0.05 -0.02 -0.03 0.02 9 6 -0.01 0.02 -0.05 -0.06 -0.01 0.03 0.04 -0.02 -0.04 10 8 0.01 -0.01 -0.02 0.02 -0.05 -0.00 -0.02 0.04 -0.01 11 6 -0.02 0.01 0.06 -0.05 0.10 0.01 0.02 -0.05 0.02 12 1 -0.02 -0.11 0.08 -0.11 -0.25 0.01 0.04 0.09 0.01 13 1 0.12 0.05 0.01 0.37 0.24 -0.01 -0.19 -0.13 -0.04 14 1 -0.06 0.05 -0.05 -0.16 -0.04 0.04 0.06 0.02 -0.04 15 6 0.02 -0.01 0.04 -0.04 0.01 -0.01 0.04 -0.02 0.03 16 6 0.00 -0.01 0.01 -0.02 0.01 -0.07 -0.04 0.02 -0.11 17 6 -0.00 0.01 -0.01 0.02 -0.05 0.05 0.02 0.02 0.08 18 6 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.02 -0.01 0.07 0.03 0.04 -0.03 -0.02 -0.02 0.01 20 6 -0.04 0.02 -0.12 0.02 -0.01 0.04 -0.00 -0.00 -0.01 21 1 0.26 -0.09 0.74 -0.09 0.03 -0.24 0.01 -0.02 0.07 22 1 -0.13 0.04 -0.38 0.07 0.03 0.09 -0.04 -0.01 -0.03 23 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 26 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 0.02 0.00 0.03 -0.11 -0.01 -0.33 -0.16 0.08 -0.43 29 1 -0.01 -0.00 -0.04 0.15 -0.05 0.44 0.23 -0.07 0.75 30 1 0.03 0.10 -0.05 -0.11 -0.06 0.01 0.11 0.11 -0.02 31 8 -0.01 0.00 -0.03 -0.01 0.00 -0.04 0.00 0.00 0.00 32 1 -0.02 -0.02 -0.09 -0.02 -0.03 -0.12 0.00 0.00 0.01 33 1 -0.01 0.06 0.03 0.05 0.10 0.03 -0.04 -0.02 -0.00 34 1 0.07 -0.14 -0.01 0.09 -0.17 -0.02 -0.01 0.01 0.00 35 8 0.00 0.01 0.01 0.01 0.01 0.01 -0.00 0.00 0.00 36 1 0.01 0.00 0.00 0.02 -0.01 0.00 -0.00 0.01 0.00 37 1 0.13 0.07 -0.02 0.08 0.06 -0.04 0.03 -0.01 0.01 38 8 -0.00 0.01 0.00 0.01 0.02 -0.01 -0.00 -0.01 0.00 39 1 0.02 -0.03 0.00 0.00 0.05 -0.01 0.00 -0.05 0.01 49 50 51 A A A Frequencies -- 1025.7149 1032.5131 1049.5247 Red. masses -- 3.2619 2.7641 3.5031 Frc consts -- 2.0220 1.7362 2.2735 IR Inten -- 55.0337 9.5252 38.0889 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.04 0.00 -0.01 -0.01 -0.10 0.01 -0.15 2 6 0.01 0.07 0.08 -0.00 0.00 0.01 -0.06 0.04 0.08 3 6 0.04 -0.04 -0.12 -0.01 -0.01 -0.01 -0.09 -0.13 -0.09 4 8 0.03 0.01 -0.00 0.00 0.01 0.01 0.05 0.08 0.07 5 6 -0.16 -0.06 -0.03 0.01 -0.00 -0.01 0.10 0.06 -0.14 6 6 0.01 -0.03 0.05 -0.01 0.01 -0.02 0.06 0.06 0.19 7 1 0.11 0.26 0.01 0.03 0.05 0.01 0.12 -0.08 0.33 8 8 -0.06 -0.07 -0.03 0.02 0.01 0.03 0.05 0.02 -0.06 9 6 -0.00 0.25 -0.11 -0.00 -0.05 -0.04 -0.07 -0.03 -0.04 10 8 0.05 -0.09 0.05 -0.00 0.02 0.00 0.04 0.00 0.02 11 6 0.07 0.02 0.04 0.00 -0.01 0.00 -0.13 -0.05 0.01 12 1 0.17 0.12 0.15 0.02 0.01 0.02 -0.10 -0.22 0.08 13 1 0.21 0.09 0.35 -0.06 -0.04 -0.05 0.01 -0.02 -0.13 14 1 -0.02 0.18 -0.11 0.06 -0.03 -0.05 -0.15 -0.16 -0.04 15 6 0.00 0.02 0.04 -0.02 -0.01 0.03 -0.02 0.00 0.01 16 6 -0.01 -0.01 -0.03 0.09 0.18 -0.00 -0.01 -0.01 -0.00 17 6 0.02 -0.04 0.00 -0.04 -0.18 -0.01 -0.00 0.00 0.00 18 6 0.01 0.01 0.00 -0.02 0.00 0.01 0.00 -0.00 0.00 19 6 -0.01 0.02 0.01 0.08 0.18 0.00 0.02 -0.00 -0.00 20 6 -0.01 -0.02 -0.01 -0.04 -0.18 -0.03 0.00 0.02 -0.00 21 1 0.04 -0.02 0.04 -0.30 -0.27 0.14 0.03 0.02 0.04 22 1 -0.06 0.06 0.01 -0.14 0.42 0.08 0.04 -0.03 -0.03 23 8 0.01 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 24 6 -0.01 -0.01 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 25 1 0.01 0.01 -0.00 0.04 0.04 -0.01 -0.01 -0.01 0.00 26 1 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 27 1 -0.02 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 28 1 0.03 -0.02 -0.09 -0.42 -0.29 0.13 0.00 0.00 -0.01 29 1 0.03 -0.01 0.20 -0.10 0.38 0.04 0.04 -0.06 0.01 30 1 -0.31 -0.31 -0.02 0.02 0.01 -0.01 0.27 -0.00 -0.16 31 8 0.00 0.00 0.07 0.00 0.00 0.01 0.01 -0.00 0.04 32 1 0.04 0.04 0.13 0.00 0.01 0.02 0.06 0.10 0.27 33 1 0.06 0.02 -0.14 -0.02 -0.01 -0.01 -0.15 -0.16 -0.14 34 1 -0.11 0.29 0.08 -0.01 0.03 0.01 -0.01 0.23 0.06 35 8 -0.05 -0.04 -0.01 -0.00 -0.00 -0.00 0.02 0.01 -0.01 36 1 0.06 0.07 -0.04 0.01 0.01 -0.00 0.12 0.12 -0.03 37 1 -0.04 -0.02 -0.03 -0.02 -0.03 0.00 -0.03 0.14 -0.18 38 8 -0.01 0.03 -0.01 -0.00 0.01 -0.00 0.04 -0.10 0.04 39 1 -0.06 0.12 -0.01 0.00 -0.01 -0.00 -0.07 0.35 -0.01 52 53 54 A A A Frequencies -- 1061.6765 1073.7300 1078.3521 Red. masses -- 6.1284 3.4144 6.2067 Frc consts -- 4.0699 2.3193 4.2524 IR Inten -- 116.2796 47.1029 70.6001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.16 0.02 -0.09 0.03 -0.01 0.01 0.01 0.01 2 6 -0.05 -0.02 -0.06 -0.13 0.11 -0.08 0.01 -0.02 0.00 3 6 -0.02 -0.02 0.11 0.18 -0.01 0.22 -0.03 -0.00 -0.02 4 8 0.00 -0.01 -0.01 -0.07 0.00 0.01 0.01 0.00 -0.00 5 6 0.11 0.08 0.06 0.01 -0.07 -0.06 0.01 0.01 0.02 6 6 0.04 -0.00 0.06 0.08 0.09 -0.01 -0.01 -0.01 -0.02 7 1 -0.19 -0.28 -0.11 0.22 0.34 0.04 -0.03 -0.04 -0.02 8 8 -0.22 -0.14 -0.15 0.01 -0.01 0.03 0.00 0.01 0.01 9 6 0.25 0.29 0.12 -0.05 0.01 -0.08 0.02 -0.02 -0.01 10 8 0.01 -0.09 0.09 0.02 0.00 -0.01 0.00 -0.00 0.02 11 6 -0.11 -0.01 -0.16 0.01 -0.01 0.07 -0.01 0.00 -0.03 12 1 -0.17 -0.12 -0.19 0.08 -0.01 0.15 -0.02 -0.00 -0.04 13 1 0.02 0.04 -0.01 0.07 0.00 0.06 -0.03 -0.01 -0.04 14 1 0.13 0.03 0.12 -0.01 0.07 -0.08 0.08 -0.06 -0.02 15 6 0.05 0.01 -0.04 -0.01 0.00 0.03 -0.02 0.01 0.02 16 6 0.02 0.03 0.00 -0.01 -0.00 -0.01 -0.13 -0.05 0.04 17 6 0.00 -0.03 -0.00 0.00 -0.01 -0.00 -0.00 -0.08 -0.01 18 6 0.01 0.01 -0.00 0.01 -0.00 -0.00 0.22 -0.04 -0.08 19 6 -0.05 0.02 0.02 0.01 0.01 -0.00 0.02 0.04 -0.00 20 6 -0.01 -0.08 0.01 -0.00 0.01 -0.01 -0.04 0.08 0.02 21 1 -0.12 -0.09 -0.07 0.04 0.01 0.03 -0.09 0.06 0.05 22 1 -0.18 0.16 0.09 -0.00 0.01 -0.00 -0.11 0.20 0.06 23 8 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.26 0.27 -0.05 24 6 0.01 -0.00 -0.00 -0.02 -0.01 0.00 -0.30 -0.28 0.06 25 1 0.03 0.02 -0.01 -0.01 -0.01 0.00 -0.22 -0.17 0.05 26 1 -0.02 -0.00 0.00 -0.01 -0.01 0.00 -0.24 -0.20 0.03 27 1 -0.02 -0.00 0.01 -0.01 -0.01 0.00 -0.22 -0.21 0.07 28 1 -0.05 -0.04 0.02 -0.01 -0.01 -0.01 -0.30 -0.17 0.08 29 1 -0.10 0.16 0.03 0.01 -0.02 0.06 -0.25 0.08 0.11 30 1 0.21 0.17 0.04 -0.17 -0.28 -0.03 0.03 0.05 0.01 31 8 -0.00 -0.01 -0.06 -0.03 -0.05 -0.14 0.00 0.00 0.01 32 1 -0.01 0.02 0.03 0.03 0.13 0.26 -0.01 -0.02 -0.04 33 1 -0.01 0.00 0.11 0.11 -0.17 0.24 -0.01 0.02 -0.01 34 1 -0.01 -0.19 -0.06 -0.25 -0.02 -0.05 0.02 -0.03 -0.00 35 8 0.05 0.04 0.01 0.06 0.02 0.00 -0.00 0.00 0.00 36 1 -0.13 -0.09 0.06 -0.24 -0.26 0.08 0.01 0.01 -0.00 37 1 0.10 0.21 -0.02 -0.27 -0.07 0.05 0.02 0.00 0.00 38 8 0.04 -0.11 0.04 0.03 -0.06 0.02 -0.00 0.00 -0.00 39 1 -0.01 -0.02 0.05 0.02 -0.00 0.01 0.01 -0.02 -0.00 55 56 57 A A A Frequencies -- 1102.5841 1116.4381 1128.2249 Red. masses -- 2.7177 3.4971 2.9717 Frc consts -- 1.9466 2.5682 2.2287 IR Inten -- 114.0070 355.2431 14.3183 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.14 -0.11 -0.06 -0.04 0.03 -0.01 0.16 -0.02 2 6 -0.01 0.12 0.06 0.23 0.12 -0.01 0.09 0.03 -0.02 3 6 0.15 0.02 -0.00 0.08 0.11 0.02 -0.11 -0.08 0.01 4 8 -0.08 -0.05 -0.02 -0.13 -0.06 0.04 0.12 0.07 -0.01 5 6 -0.06 0.04 0.03 0.12 -0.02 -0.08 -0.03 -0.12 0.02 6 6 -0.07 -0.10 0.00 0.01 0.08 0.08 -0.05 0.02 -0.11 7 1 -0.16 -0.27 -0.01 0.03 0.06 0.10 -0.22 -0.06 -0.27 8 8 0.02 0.02 0.00 -0.03 -0.03 -0.05 -0.01 0.01 0.03 9 6 0.01 -0.05 0.02 0.04 0.01 0.03 0.03 -0.03 0.06 10 8 -0.03 0.04 -0.02 0.00 0.01 -0.03 -0.01 -0.00 -0.08 11 6 0.08 -0.03 -0.01 -0.03 -0.01 0.03 -0.03 0.11 0.12 12 1 0.03 0.19 -0.11 -0.01 -0.09 0.08 0.01 -0.21 0.22 13 1 -0.15 -0.09 0.07 0.03 0.01 -0.09 0.32 0.22 -0.07 14 1 -0.03 -0.03 0.03 -0.05 0.01 0.03 0.02 0.17 0.06 15 6 -0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 17 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 18 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 19 6 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 -0.02 -0.00 -0.02 22 1 0.01 0.00 0.00 -0.04 0.03 0.02 -0.02 0.01 0.01 23 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 27 1 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 28 1 -0.05 -0.01 0.02 -0.05 -0.01 0.02 -0.01 0.00 0.00 29 1 0.01 -0.01 -0.02 -0.01 0.02 -0.00 -0.04 0.05 0.00 30 1 -0.18 0.30 0.06 0.15 -0.08 -0.07 -0.04 -0.53 0.01 31 8 -0.01 -0.01 -0.01 -0.00 0.02 0.00 0.00 -0.01 -0.02 32 1 0.05 0.10 0.22 -0.05 -0.14 -0.37 0.01 0.03 0.09 33 1 0.14 0.10 -0.08 0.01 -0.25 0.22 -0.12 -0.18 0.07 34 1 0.04 0.13 0.05 0.37 0.37 -0.06 0.16 0.09 -0.04 35 8 -0.06 -0.06 -0.01 -0.16 -0.13 -0.01 -0.05 -0.03 -0.01 36 1 0.09 0.04 -0.05 0.25 0.15 -0.14 -0.01 0.01 -0.02 37 1 0.32 0.43 -0.22 -0.20 -0.12 0.08 -0.09 0.20 -0.00 38 8 0.03 -0.11 0.05 -0.00 0.02 -0.01 0.03 -0.09 0.04 39 1 -0.05 0.25 0.02 0.04 -0.07 -0.01 -0.01 0.01 0.04 58 59 60 A A A Frequencies -- 1136.8625 1144.3527 1147.1106 Red. masses -- 3.2974 1.9063 2.1748 Frc consts -- 2.5109 1.4708 1.6861 IR Inten -- 183.4011 37.6237 38.0137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.19 0.01 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 2 6 0.09 -0.15 -0.03 0.04 0.08 -0.01 -0.06 -0.08 0.02 3 6 0.01 0.08 -0.12 -0.04 -0.04 0.07 0.06 0.04 -0.08 4 8 -0.05 -0.03 -0.00 0.05 0.00 -0.02 -0.07 -0.00 0.03 5 6 -0.03 0.00 0.02 0.01 0.03 0.04 0.01 -0.04 -0.05 6 6 0.10 0.05 -0.06 -0.03 -0.01 -0.03 0.02 0.01 0.03 7 1 0.08 -0.04 -0.03 -0.03 -0.04 -0.00 0.04 0.03 0.04 8 8 0.03 0.00 0.07 0.04 0.03 0.04 -0.03 -0.01 -0.04 9 6 -0.08 0.03 -0.11 -0.06 -0.01 -0.06 0.05 -0.06 0.07 10 8 0.03 -0.02 0.08 0.02 -0.03 0.07 -0.03 0.05 -0.09 11 6 0.02 -0.05 -0.06 -0.02 -0.00 -0.08 0.02 0.01 0.10 12 1 0.04 0.10 -0.04 -0.07 -0.02 -0.13 0.05 -0.01 0.13 13 1 -0.12 -0.09 0.09 -0.07 -0.02 -0.05 0.07 0.03 -0.02 14 1 0.08 -0.04 -0.12 0.05 -0.12 -0.06 -0.08 0.03 0.07 15 6 -0.03 0.01 0.05 -0.03 0.05 0.04 0.05 0.02 -0.04 16 6 -0.01 -0.00 -0.01 -0.06 -0.00 0.02 -0.05 0.01 0.02 17 6 0.01 -0.02 -0.01 0.05 -0.06 -0.02 0.03 -0.03 -0.01 18 6 -0.01 0.01 0.01 -0.01 0.04 0.01 0.00 0.03 0.00 19 6 0.01 0.01 -0.00 -0.04 -0.00 0.01 -0.08 -0.01 0.03 20 6 0.00 0.00 -0.01 0.04 -0.04 -0.02 0.05 -0.06 -0.02 21 1 0.12 0.03 0.00 0.41 0.05 -0.11 0.29 0.00 -0.12 22 1 0.02 0.00 -0.01 -0.22 0.18 0.09 -0.33 0.25 0.14 23 8 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 24 6 0.01 0.01 -0.00 0.02 -0.01 -0.01 0.01 -0.02 -0.01 25 1 0.01 0.01 -0.00 0.07 0.07 -0.01 0.07 0.07 -0.01 26 1 0.00 0.01 -0.00 -0.05 0.00 0.00 -0.07 -0.01 0.01 27 1 0.01 0.01 0.00 -0.04 0.00 0.03 -0.06 -0.01 0.03 28 1 0.11 0.01 -0.04 0.55 0.08 -0.17 0.39 0.07 -0.12 29 1 0.02 -0.03 0.04 -0.28 0.23 0.13 -0.36 0.35 0.12 30 1 -0.17 -0.07 0.04 0.05 0.11 0.03 -0.04 -0.13 -0.04 31 8 0.01 0.04 0.07 -0.00 -0.01 -0.04 -0.00 0.01 0.05 32 1 -0.07 -0.19 -0.45 0.01 0.04 0.09 -0.01 -0.03 -0.05 33 1 0.05 -0.03 0.01 -0.01 -0.04 0.11 0.01 0.05 -0.16 34 1 0.10 -0.27 -0.03 0.12 0.12 -0.03 -0.15 -0.13 0.05 35 8 0.00 0.02 0.00 -0.04 -0.03 -0.01 0.04 0.03 0.01 36 1 -0.06 -0.04 0.02 0.03 0.02 -0.03 -0.02 -0.01 0.03 37 1 -0.46 0.30 0.07 0.02 -0.09 0.01 0.05 0.08 -0.03 38 8 0.04 -0.11 0.05 0.00 0.01 -0.00 -0.00 -0.00 0.00 39 1 -0.03 0.13 0.03 0.03 -0.10 0.01 -0.01 0.10 -0.02 61 62 63 A A A Frequencies -- 1184.9318 1187.3374 1203.2675 Red. masses -- 1.2706 2.9027 1.2422 Frc consts -- 1.0511 2.4110 1.0596 IR Inten -- 0.7742 46.6503 95.3554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.08 0.02 -0.02 0.01 -0.01 0.00 2 6 -0.00 -0.00 0.00 -0.05 -0.01 0.04 -0.00 -0.01 -0.00 3 6 0.00 0.00 -0.00 0.09 0.05 -0.08 -0.01 -0.00 0.01 4 8 -0.00 -0.00 0.00 -0.12 -0.00 0.06 0.01 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.17 -0.09 -0.03 -0.01 0.00 0.00 6 6 -0.00 0.00 -0.00 -0.10 0.05 -0.11 0.00 -0.00 0.01 7 1 -0.00 -0.00 -0.00 -0.21 -0.06 -0.19 -0.00 0.01 -0.01 8 8 0.00 -0.00 0.00 0.02 0.00 0.06 -0.01 -0.00 -0.01 9 6 0.00 0.00 0.00 -0.01 0.04 -0.04 0.05 -0.02 -0.01 10 8 0.00 -0.00 0.00 0.05 -0.08 0.06 -0.01 0.01 -0.01 11 6 -0.00 0.00 -0.00 -0.10 0.07 -0.05 0.01 0.00 0.01 12 1 -0.00 -0.00 0.00 -0.01 -0.23 0.14 -0.01 0.01 -0.01 13 1 0.00 0.00 -0.00 0.09 0.11 -0.31 -0.00 -0.00 -0.01 14 1 0.00 0.00 0.00 0.20 0.07 -0.04 0.06 -0.03 -0.01 15 6 -0.00 0.00 0.00 -0.08 0.02 0.05 -0.07 0.03 0.03 16 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.05 -0.01 17 6 -0.00 0.00 -0.00 0.01 -0.02 -0.01 -0.02 -0.03 0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.00 -0.01 19 6 -0.00 0.00 -0.00 0.04 0.01 -0.01 -0.02 0.04 0.01 20 6 -0.00 -0.00 0.00 -0.01 0.02 0.00 0.04 0.02 -0.01 21 1 -0.00 0.00 -0.00 0.08 0.04 -0.01 0.57 0.16 -0.17 22 1 0.01 -0.00 0.02 0.10 -0.05 -0.04 -0.27 0.31 0.13 23 8 0.02 -0.01 0.06 -0.01 -0.01 0.00 -0.03 -0.00 0.01 24 6 -0.04 0.02 -0.13 0.00 0.01 0.00 0.02 0.00 -0.01 25 1 0.08 -0.03 0.25 -0.02 -0.02 -0.00 0.03 0.02 -0.01 26 1 -0.39 -0.48 0.25 0.03 0.01 -0.01 -0.04 0.00 0.01 27 1 0.51 0.44 0.08 0.01 -0.00 -0.01 -0.04 0.00 0.02 28 1 0.00 -0.00 0.01 0.03 -0.02 -0.01 -0.36 -0.13 0.10 29 1 0.00 -0.00 0.00 0.11 -0.13 -0.03 0.29 -0.36 -0.13 30 1 0.00 -0.00 -0.00 0.13 -0.21 -0.02 0.01 0.01 -0.00 31 8 -0.00 -0.00 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.00 32 1 0.00 0.00 0.00 0.05 0.09 0.26 -0.01 -0.02 -0.05 33 1 -0.00 0.00 -0.00 -0.07 0.15 -0.35 0.00 -0.03 0.04 34 1 0.00 -0.00 0.00 0.03 -0.17 0.03 -0.05 0.04 0.01 35 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 36 1 0.00 0.00 -0.00 0.04 0.02 -0.00 -0.01 -0.00 0.00 37 1 0.00 -0.00 -0.00 0.30 -0.14 -0.05 -0.02 0.03 0.00 38 8 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 39 1 0.00 -0.00 0.00 0.04 -0.19 0.02 -0.02 0.05 -0.00 64 65 66 A A A Frequencies -- 1212.2890 1217.7180 1236.8581 Red. masses -- 1.2249 1.4214 3.1289 Frc consts -- 1.0606 1.2418 2.8202 IR Inten -- 43.1252 11.8735 94.7151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.02 0.01 0.00 -0.00 0.02 0.01 -0.01 2 6 0.04 0.04 -0.02 -0.00 -0.00 0.00 -0.02 -0.01 0.01 3 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.02 -0.00 -0.00 4 8 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.02 0.02 0.00 0.01 -0.00 0.00 0.03 -0.01 0.01 6 6 0.05 0.02 0.02 -0.01 -0.00 -0.01 -0.04 -0.00 -0.04 7 1 0.03 -0.07 0.06 -0.01 0.00 -0.01 -0.02 0.01 -0.02 8 8 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.05 0.02 0.05 9 6 -0.01 -0.00 0.00 -0.02 0.01 0.00 -0.19 0.07 0.02 10 8 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.04 -0.06 0.06 11 6 0.02 -0.03 0.01 -0.00 0.00 -0.00 -0.03 0.02 -0.05 12 1 0.00 0.05 -0.02 -0.00 -0.01 0.00 0.00 -0.06 0.01 13 1 -0.01 -0.03 0.10 0.00 0.00 -0.01 -0.03 0.01 -0.06 14 1 -0.05 -0.01 0.00 -0.02 0.00 0.00 -0.35 0.10 0.03 15 6 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.25 -0.08 -0.12 16 6 0.01 -0.01 -0.00 0.03 0.00 -0.01 0.04 -0.04 -0.02 17 6 -0.01 0.01 0.00 -0.03 0.01 0.01 -0.05 0.08 0.03 18 6 0.00 0.00 -0.00 -0.06 0.05 0.02 0.02 -0.01 -0.01 19 6 -0.02 -0.00 0.01 -0.01 -0.03 -0.00 -0.12 -0.02 0.04 20 6 0.01 -0.00 -0.00 0.01 -0.02 -0.00 0.08 -0.00 -0.02 21 1 0.05 0.01 -0.02 -0.01 -0.03 -0.00 0.03 -0.02 -0.02 22 1 -0.07 0.05 0.03 0.11 -0.17 -0.06 -0.44 0.32 0.18 23 8 -0.00 0.00 0.00 -0.00 0.06 0.01 0.00 -0.01 -0.00 24 6 0.01 -0.01 -0.00 0.07 -0.12 -0.04 -0.01 0.01 0.00 25 1 0.03 0.03 -0.01 0.50 0.53 -0.09 -0.08 -0.10 0.01 26 1 -0.03 -0.00 0.00 -0.42 -0.00 0.05 0.05 0.00 -0.01 27 1 -0.03 -0.00 0.01 -0.37 -0.02 0.21 0.05 0.01 -0.02 28 1 -0.09 -0.02 0.03 -0.09 -0.01 0.03 -0.51 -0.04 0.16 29 1 0.02 -0.02 -0.01 0.08 -0.05 -0.03 -0.06 0.08 0.02 30 1 -0.11 -0.04 0.02 0.01 -0.00 -0.00 0.02 0.01 0.01 31 8 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 32 1 0.09 0.18 0.48 -0.01 -0.01 -0.03 -0.02 -0.04 -0.10 33 1 -0.08 0.30 -0.33 0.01 -0.02 0.02 0.02 -0.05 0.05 34 1 0.39 -0.33 -0.07 -0.03 0.02 0.01 -0.03 0.06 0.01 35 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.04 0.03 -0.01 37 1 -0.03 -0.25 0.06 0.01 0.02 -0.01 0.05 -0.00 -0.02 38 8 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 0.07 -0.29 0.04 -0.00 0.01 -0.00 0.01 -0.03 0.00 67 68 69 A A A Frequencies -- 1248.2606 1298.2354 1299.8631 Red. masses -- 1.3434 1.6689 2.1857 Frc consts -- 1.2333 1.6572 2.1758 IR Inten -- 2.7810 93.6493 180.5872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.01 0.05 0.02 -0.05 -0.04 0.01 0.03 2 6 -0.12 -0.04 0.00 0.00 0.01 0.03 -0.02 -0.02 -0.02 3 6 0.02 -0.03 0.01 0.01 -0.00 -0.01 -0.01 -0.00 0.00 4 8 0.01 0.02 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 5 6 -0.01 0.01 0.01 0.03 0.03 -0.01 -0.03 -0.04 0.01 6 6 0.05 0.03 -0.03 -0.03 0.01 -0.01 0.01 -0.03 0.01 7 1 -0.04 -0.15 -0.05 -0.08 -0.24 0.06 0.12 0.25 -0.00 8 8 -0.01 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 9 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 10 8 -0.00 0.02 -0.00 -0.02 0.04 0.01 0.02 -0.04 -0.00 11 6 0.01 -0.02 0.01 0.01 -0.04 0.00 -0.01 0.05 -0.01 12 1 -0.00 0.02 -0.01 -0.29 -0.04 -0.38 0.25 0.02 0.34 13 1 0.01 -0.01 0.10 0.23 0.07 0.43 -0.22 -0.06 -0.43 14 1 0.06 0.03 -0.01 -0.06 -0.14 -0.01 -0.15 0.03 0.01 15 6 -0.00 -0.00 0.01 0.02 0.06 0.00 -0.00 0.05 -0.00 16 6 0.00 0.00 -0.00 -0.01 -0.05 -0.00 -0.03 -0.05 0.00 17 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.01 18 6 -0.00 -0.00 0.00 0.12 0.01 -0.04 0.19 -0.00 -0.06 19 6 0.00 0.00 -0.00 0.04 -0.05 -0.02 0.06 -0.07 -0.03 20 6 -0.00 0.00 -0.00 -0.04 0.01 0.02 -0.06 0.04 0.03 21 1 0.01 0.00 -0.00 -0.19 -0.02 0.07 -0.21 0.01 0.06 22 1 0.01 -0.00 -0.00 -0.08 0.08 0.04 -0.08 0.09 0.04 23 8 0.00 0.00 -0.00 -0.09 0.01 0.03 -0.14 0.01 0.05 24 6 0.00 -0.00 -0.00 0.04 0.02 -0.01 0.07 0.03 -0.02 25 1 0.00 0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.01 -0.01 26 1 -0.00 0.00 -0.00 -0.10 0.00 0.03 -0.16 -0.00 0.05 27 1 -0.00 0.00 0.00 -0.10 0.00 0.03 -0.16 -0.00 0.05 28 1 -0.00 -0.00 0.00 -0.04 -0.03 0.01 -0.07 -0.05 0.02 29 1 0.01 -0.00 0.00 -0.11 0.05 0.04 -0.21 0.14 0.08 30 1 -0.18 -0.13 0.04 0.05 -0.33 -0.02 -0.05 0.34 0.01 31 8 -0.00 0.01 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 32 1 -0.02 -0.07 -0.20 -0.03 -0.04 -0.11 0.01 0.02 0.04 33 1 0.10 -0.07 0.13 -0.01 -0.08 0.03 0.01 0.04 -0.01 34 1 0.31 0.28 -0.10 -0.18 -0.05 0.07 0.16 0.03 -0.06 35 8 0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.42 0.33 -0.09 -0.10 -0.08 0.03 0.10 0.08 -0.02 37 1 0.42 -0.24 -0.08 -0.13 -0.23 0.04 0.05 0.11 -0.01 38 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.00 -0.00 39 1 0.08 -0.26 0.02 0.04 -0.14 0.01 -0.01 0.02 0.00 70 71 72 A A A Frequencies -- 1310.8921 1319.5150 1336.5694 Red. masses -- 1.4684 1.2448 1.3863 Frc consts -- 1.4867 1.2770 1.4592 IR Inten -- 32.9304 1.4379 4.1069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.10 -0.04 0.03 0.02 0.03 0.02 0.00 2 6 0.03 -0.03 -0.05 -0.04 0.01 0.00 -0.01 -0.07 -0.04 3 6 -0.02 0.04 0.03 0.02 0.01 -0.02 -0.00 0.01 0.03 4 8 -0.01 -0.00 0.01 0.00 0.01 0.02 -0.01 0.01 0.00 5 6 0.02 0.01 -0.01 -0.03 -0.07 -0.03 0.01 -0.02 -0.00 6 6 0.05 0.04 -0.04 -0.02 -0.07 -0.00 -0.02 0.00 -0.01 7 1 -0.12 -0.02 -0.23 0.18 0.52 -0.06 0.07 -0.00 0.11 8 8 -0.01 -0.01 0.02 0.00 0.01 0.01 0.00 -0.00 0.01 9 6 -0.03 -0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.00 10 8 -0.00 0.02 0.01 -0.02 0.01 0.00 -0.00 -0.01 -0.01 11 6 0.00 -0.03 -0.00 0.02 0.02 -0.01 0.00 0.01 0.01 12 1 -0.14 -0.02 -0.19 -0.19 -0.01 -0.29 -0.01 -0.01 -0.00 13 1 0.11 0.02 0.23 0.22 0.11 0.19 0.01 0.01 -0.03 14 1 0.13 0.05 -0.03 0.02 -0.13 0.00 -0.17 -0.21 0.01 15 6 0.01 -0.01 0.00 0.01 0.02 0.00 0.04 0.12 -0.00 16 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 17 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.05 -0.02 0.01 18 6 0.03 -0.00 -0.01 -0.01 0.00 0.00 -0.03 -0.03 0.01 19 6 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 20 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.02 -0.02 -0.01 21 1 -0.02 0.00 0.02 -0.02 -0.02 0.01 -0.35 -0.12 0.10 22 1 -0.02 0.02 0.01 -0.02 0.01 0.01 -0.23 0.22 0.10 23 8 -0.02 0.00 0.01 0.01 -0.00 -0.00 0.03 0.01 -0.01 24 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 25 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.02 0.00 26 1 -0.03 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 27 1 -0.03 0.00 0.01 0.01 0.00 -0.00 0.01 0.00 0.00 28 1 -0.03 -0.01 0.01 0.02 0.01 -0.01 0.31 0.08 -0.09 29 1 -0.06 0.05 0.03 0.04 -0.04 -0.01 0.31 -0.34 -0.15 30 1 0.04 -0.17 -0.01 0.44 0.20 -0.10 -0.02 0.05 0.01 31 8 0.00 -0.02 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.01 32 1 0.05 0.10 0.27 -0.00 -0.01 -0.02 0.02 0.05 0.12 33 1 -0.06 0.19 -0.13 -0.08 -0.20 -0.00 0.05 0.23 -0.08 34 1 0.04 0.22 -0.06 0.21 -0.17 -0.04 0.00 0.32 -0.07 35 8 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 36 1 0.11 0.09 -0.03 0.07 0.05 -0.02 0.14 0.10 -0.03 37 1 0.24 0.43 -0.06 0.13 0.13 -0.04 -0.23 0.01 0.07 38 8 -0.00 -0.01 -0.02 0.01 0.00 0.01 -0.00 -0.00 0.00 39 1 -0.12 0.48 -0.07 0.02 -0.11 0.02 -0.01 0.01 0.00 73 74 75 A A A Frequencies -- 1342.9029 1353.4742 1367.0923 Red. masses -- 1.3769 3.9653 1.3504 Frc consts -- 1.4630 4.2798 1.4870 IR Inten -- 19.6577 70.6853 6.1459 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.02 -0.03 -0.03 0.03 -0.01 -0.00 0.01 2 6 -0.01 -0.10 -0.05 0.01 0.03 0.01 0.01 -0.01 -0.00 3 6 0.00 0.01 0.03 -0.01 0.00 -0.01 -0.00 0.03 -0.00 4 8 -0.02 0.01 0.01 0.01 -0.00 -0.01 0.02 0.01 -0.03 5 6 -0.00 -0.02 -0.01 0.02 -0.01 0.01 0.02 -0.10 0.02 6 6 -0.03 -0.03 0.01 0.00 0.04 -0.03 -0.04 0.07 -0.03 7 1 0.08 0.07 0.11 0.05 -0.08 0.09 0.28 -0.17 0.52 8 8 0.01 0.01 -0.01 -0.00 -0.01 0.02 0.01 -0.02 -0.04 9 6 0.02 0.00 0.00 -0.02 0.02 0.01 -0.04 0.02 0.02 10 8 -0.01 0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.00 -0.00 11 6 0.00 0.01 -0.00 -0.01 0.01 0.02 0.02 0.03 0.01 12 1 -0.06 -0.00 -0.09 0.06 -0.02 0.11 -0.16 -0.11 -0.18 13 1 0.07 0.03 0.04 -0.03 -0.01 -0.06 0.06 0.05 0.05 14 1 -0.08 -0.02 0.01 0.08 -0.49 0.01 0.39 0.02 0.00 15 6 -0.02 -0.05 -0.00 0.09 0.21 0.00 0.00 -0.02 0.01 16 6 0.02 -0.01 -0.01 0.10 -0.13 -0.05 -0.01 0.01 0.00 17 6 0.02 0.00 -0.01 -0.13 -0.07 0.04 0.02 0.01 -0.01 18 6 0.01 0.06 0.00 -0.01 0.29 0.04 0.01 -0.02 -0.00 19 6 -0.01 0.01 0.00 0.03 -0.10 -0.02 -0.00 0.01 0.00 20 6 -0.03 -0.00 0.01 -0.14 -0.11 0.03 0.01 0.01 -0.00 21 1 0.28 0.08 -0.09 0.25 -0.01 -0.09 -0.01 0.00 0.01 22 1 0.20 -0.21 -0.09 0.14 -0.24 -0.07 -0.01 0.01 0.00 23 8 0.00 -0.01 -0.00 0.08 -0.05 -0.03 -0.01 0.00 0.00 24 6 -0.01 0.01 0.00 -0.06 0.02 0.02 0.01 -0.00 -0.00 25 1 -0.01 0.00 0.00 -0.13 -0.09 0.03 0.01 0.01 -0.00 26 1 0.03 -0.00 -0.00 0.19 -0.00 -0.03 -0.02 0.00 0.00 27 1 0.03 -0.00 -0.02 0.17 0.00 -0.09 -0.02 0.00 0.01 28 1 -0.23 -0.07 0.07 -0.18 -0.08 0.05 -0.02 -0.00 0.01 29 1 -0.20 0.23 0.09 -0.07 0.06 0.04 -0.02 0.01 0.00 30 1 0.14 0.06 -0.03 -0.22 0.04 0.06 -0.37 0.38 0.10 31 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 32 1 0.02 0.05 0.14 0.00 -0.00 -0.01 0.02 0.02 0.06 33 1 0.08 0.31 -0.10 -0.05 -0.12 0.02 -0.17 -0.17 -0.06 34 1 -0.01 0.42 -0.09 0.01 -0.12 0.02 -0.05 0.04 0.01 35 8 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 36 1 0.17 0.12 -0.04 -0.05 -0.03 0.01 0.01 0.01 -0.00 37 1 -0.40 -0.04 0.10 0.20 0.09 -0.05 0.04 0.04 -0.01 38 8 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 39 1 0.03 -0.08 0.01 -0.02 0.10 -0.02 -0.00 0.01 -0.00 76 77 78 A A A Frequencies -- 1368.6346 1385.7394 1392.6201 Red. masses -- 1.2734 1.7065 1.2428 Frc consts -- 1.4054 1.9308 1.4200 IR Inten -- 69.6831 3.9377 23.6723 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.03 0.01 -0.04 0.00 -0.01 0.03 2 6 0.00 -0.00 0.00 0.04 -0.02 0.01 -0.02 0.03 0.01 3 6 0.00 -0.02 0.00 0.02 0.04 0.00 -0.00 -0.04 -0.02 4 8 -0.02 0.00 0.02 0.00 0.01 0.02 -0.02 0.01 0.03 5 6 -0.02 0.03 0.00 -0.13 -0.11 0.00 -0.06 0.00 0.01 6 6 -0.00 -0.04 0.01 0.09 0.10 0.03 -0.02 0.02 -0.05 7 1 -0.00 0.03 -0.02 -0.32 -0.40 -0.22 0.23 -0.20 0.40 8 8 0.00 0.00 -0.03 -0.01 -0.01 0.01 -0.00 -0.01 -0.03 9 6 -0.09 0.03 0.05 -0.02 0.00 -0.01 0.01 -0.03 -0.00 10 8 0.01 0.01 -0.05 -0.00 -0.01 0.00 0.00 -0.02 0.03 11 6 -0.02 -0.01 -0.01 0.05 0.04 -0.01 0.03 0.02 0.00 12 1 0.18 0.09 0.22 0.01 0.01 -0.05 -0.08 -0.03 -0.13 13 1 0.03 0.01 0.03 -0.06 0.00 -0.08 -0.12 -0.04 -0.13 14 1 0.80 -0.29 0.01 0.04 -0.04 -0.01 0.02 0.48 -0.01 15 6 0.03 -0.01 0.02 0.01 0.01 0.00 0.00 0.03 -0.00 16 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 17 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.01 18 6 0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 19 6 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.01 20 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 21 1 -0.05 -0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 22 1 -0.06 0.06 0.03 -0.02 0.01 0.01 -0.02 0.02 0.01 23 8 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 24 6 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 26 1 -0.02 0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 27 1 -0.01 0.01 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 28 1 -0.01 0.00 0.01 0.01 0.00 -0.00 0.03 0.01 -0.01 29 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 -0.02 30 1 0.22 -0.13 -0.04 0.52 0.33 -0.10 0.36 -0.22 -0.07 31 8 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.01 32 1 -0.01 -0.01 -0.03 0.02 0.04 0.10 -0.02 -0.02 -0.05 33 1 0.17 0.19 0.06 -0.03 -0.04 -0.01 0.31 0.23 0.17 34 1 0.03 0.04 -0.01 -0.29 0.12 0.07 0.19 -0.09 -0.03 35 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 -0.02 -0.02 0.00 -0.03 -0.02 0.01 -0.05 -0.04 0.01 37 1 -0.08 0.01 0.01 0.09 -0.29 -0.02 0.03 0.09 0.01 38 8 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 39 1 0.02 -0.06 0.01 0.02 -0.03 -0.01 -0.03 0.08 -0.01 79 80 81 A A A Frequencies -- 1403.6176 1414.5237 1421.2756 Red. masses -- 1.3897 1.3585 1.4684 Frc consts -- 1.6132 1.6015 1.7476 IR Inten -- 11.1673 24.0250 10.6436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 -0.07 0.01 -0.04 0.08 -0.04 -0.00 2 6 0.00 -0.03 -0.02 0.07 -0.03 0.04 -0.07 0.05 -0.00 3 6 0.02 0.05 0.03 -0.05 -0.01 -0.03 0.02 -0.09 0.01 4 8 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.01 0.02 -0.00 5 6 -0.01 0.06 -0.02 0.06 -0.04 -0.02 0.03 -0.06 -0.03 6 6 0.01 -0.06 0.05 0.01 -0.02 0.03 0.03 0.04 0.06 7 1 -0.06 0.14 -0.15 -0.04 0.24 -0.17 -0.31 -0.06 -0.33 8 8 -0.01 0.01 -0.03 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 9 6 -0.04 -0.04 0.01 -0.01 -0.03 -0.00 -0.02 -0.01 -0.00 10 8 0.01 -0.01 0.03 -0.00 0.01 0.01 -0.00 0.00 0.01 11 6 0.03 0.00 0.02 -0.01 -0.00 -0.00 0.02 0.02 0.02 12 1 -0.12 -0.06 -0.15 -0.07 -0.01 -0.08 -0.15 -0.09 -0.17 13 1 -0.19 -0.09 -0.17 0.13 0.05 0.09 0.00 0.01 -0.01 14 1 0.32 0.57 -0.02 0.06 0.28 -0.01 0.12 0.11 -0.01 15 6 0.02 0.03 0.00 0.01 0.01 -0.00 0.01 0.00 0.00 16 6 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 17 6 -0.05 -0.01 0.01 -0.02 -0.00 0.01 -0.02 -0.00 0.01 18 6 -0.00 0.03 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 19 6 0.03 -0.03 -0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.01 20 6 -0.03 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 21 1 -0.01 -0.00 0.01 0.01 0.01 -0.00 0.01 0.01 0.00 22 1 -0.06 0.06 0.03 -0.03 0.04 0.02 -0.03 0.03 0.01 23 8 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 26 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.08 0.03 -0.02 0.04 0.02 -0.01 0.03 0.01 -0.01 29 1 0.03 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.01 0.01 30 1 -0.03 -0.14 -0.02 -0.26 0.22 0.04 -0.21 0.29 0.02 31 8 -0.01 -0.00 0.01 0.01 -0.01 -0.01 -0.00 0.03 0.01 32 1 0.02 0.03 0.06 0.00 0.02 0.07 -0.06 -0.10 -0.26 33 1 -0.36 -0.26 -0.23 0.38 0.32 0.30 0.09 0.17 -0.10 34 1 -0.15 0.09 0.00 -0.20 0.20 0.08 0.43 -0.14 -0.09 35 8 -0.00 -0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 36 1 0.10 0.08 -0.02 -0.21 -0.16 0.04 -0.03 -0.04 -0.00 37 1 -0.11 -0.02 0.00 0.22 0.02 -0.11 -0.40 0.12 0.09 38 8 0.00 0.01 0.01 0.01 0.01 0.02 -0.00 0.00 -0.00 39 1 0.05 -0.15 0.02 0.07 -0.26 0.04 -0.02 0.08 -0.01 82 83 84 A A A Frequencies -- 1431.1424 1435.4382 1456.9388 Red. masses -- 1.3666 1.2924 1.2992 Frc consts -- 1.6491 1.5689 1.6249 IR Inten -- 15.2121 56.7902 26.0734 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.05 0.02 0.02 0.00 -0.09 -0.06 2 6 -0.01 0.00 -0.00 -0.03 0.02 -0.04 -0.02 0.01 -0.02 3 6 0.02 -0.01 0.03 -0.04 0.06 -0.07 -0.01 0.03 -0.03 4 8 0.01 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.03 0.04 0.02 -0.01 0.00 -0.01 0.00 0.01 6 6 -0.01 0.03 -0.01 -0.01 -0.00 0.02 0.02 0.04 -0.01 7 1 0.02 -0.10 0.10 -0.07 0.00 -0.06 -0.05 -0.15 -0.01 8 8 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.01 9 6 0.01 -0.05 -0.01 -0.01 -0.02 0.00 0.01 0.00 -0.00 10 8 0.01 0.03 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 11 6 -0.08 -0.05 -0.09 -0.02 -0.01 -0.02 0.00 -0.00 -0.00 12 1 0.34 0.24 0.38 0.05 0.04 0.06 0.02 -0.01 0.03 13 1 0.38 0.15 0.39 0.10 0.04 0.10 -0.03 -0.01 0.00 14 1 -0.05 0.36 -0.01 0.06 0.14 -0.01 -0.05 -0.04 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.00 16 6 0.03 -0.00 -0.01 0.01 -0.00 -0.00 -0.03 -0.00 0.01 17 6 -0.04 -0.00 0.01 -0.02 0.00 0.01 0.03 -0.01 -0.01 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 19 6 0.03 -0.02 -0.01 0.01 -0.01 -0.01 -0.03 0.01 0.01 20 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.03 -0.01 -0.01 21 1 0.04 0.03 -0.02 0.02 0.01 -0.01 -0.05 -0.03 0.01 22 1 -0.05 0.07 0.03 -0.02 0.03 0.01 0.03 -0.06 -0.02 23 8 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 1 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 26 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 27 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 28 1 0.08 0.03 -0.02 0.04 0.02 -0.01 -0.07 -0.04 0.02 29 1 0.00 0.02 -0.00 -0.00 0.02 0.00 0.01 -0.05 -0.01 30 1 0.13 0.18 0.02 -0.07 0.10 0.02 0.03 -0.05 -0.00 31 8 -0.01 0.01 0.01 0.01 -0.03 -0.01 0.01 -0.01 -0.00 32 1 -0.02 -0.03 -0.09 0.07 0.10 0.28 0.03 0.05 0.13 33 1 -0.17 -0.04 -0.20 0.23 -0.16 0.46 0.05 -0.10 0.16 34 1 0.05 0.05 -0.02 -0.13 -0.36 -0.00 -0.08 -0.10 -0.00 35 8 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.00 -0.00 0.02 36 1 -0.03 -0.03 0.00 0.35 0.30 -0.06 0.14 0.12 -0.02 37 1 -0.05 0.10 -0.01 -0.18 -0.21 0.11 -0.23 0.65 -0.14 38 8 0.00 0.00 0.01 -0.01 -0.02 -0.02 0.01 0.04 0.05 39 1 0.01 -0.06 0.01 -0.06 0.24 -0.04 0.13 -0.54 0.10 85 86 87 A A A Frequencies -- 1459.4044 1463.6162 1499.7192 Red. masses -- 1.4379 2.6192 1.1980 Frc consts -- 1.8044 3.3058 1.5875 IR Inten -- 17.1743 1.5810 16.4529 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.00 0.01 0.03 0.01 0.00 -0.00 0.00 2 6 -0.06 -0.07 0.08 -0.00 -0.01 0.01 0.00 0.00 -0.00 3 6 -0.01 0.11 -0.04 0.00 0.01 0.00 0.00 -0.00 0.00 4 8 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.00 0.00 -0.00 7 1 -0.04 -0.06 -0.03 -0.05 0.05 -0.06 0.00 -0.00 0.00 8 8 -0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 -0.00 -0.02 -0.06 -0.00 0.01 0.00 -0.00 10 8 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 11 6 0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 12 1 0.02 -0.01 0.03 0.06 0.10 0.06 -0.00 -0.00 -0.00 13 1 -0.03 -0.01 0.01 0.12 0.04 0.06 -0.00 -0.00 -0.00 14 1 -0.01 -0.02 0.00 0.12 0.33 -0.01 -0.01 -0.01 -0.00 15 6 -0.00 -0.01 -0.00 0.02 0.13 0.01 -0.02 0.00 0.01 16 6 0.01 0.00 -0.00 -0.14 -0.00 0.05 0.00 -0.02 -0.00 17 6 -0.01 0.00 0.00 0.15 -0.06 -0.06 0.03 0.02 -0.01 18 6 -0.00 -0.01 0.00 0.05 0.12 -0.00 -0.00 -0.01 -0.00 19 6 0.01 -0.00 -0.00 -0.14 0.02 0.05 0.04 -0.04 -0.02 20 6 -0.01 0.00 0.00 0.13 -0.06 -0.05 -0.00 0.03 0.00 21 1 0.02 0.01 -0.01 -0.32 -0.20 0.09 -0.08 0.01 0.03 22 1 -0.01 0.03 0.01 0.16 -0.33 -0.09 -0.13 0.14 0.06 23 8 0.00 0.00 -0.00 -0.02 -0.03 0.00 -0.03 -0.01 0.01 24 6 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.08 -0.06 0.02 25 1 -0.00 -0.01 -0.00 0.03 0.08 0.00 0.31 0.51 -0.03 26 1 -0.01 0.00 -0.00 0.10 -0.04 0.00 0.41 0.20 -0.26 27 1 -0.00 0.00 0.00 0.07 -0.03 -0.07 0.50 0.17 0.01 28 1 0.03 0.02 -0.01 -0.33 -0.21 0.08 -0.08 -0.01 0.03 29 1 -0.01 0.02 0.01 0.08 -0.27 -0.06 -0.08 0.06 0.03 30 1 0.02 -0.03 0.00 -0.01 0.09 0.01 -0.00 -0.00 0.00 31 8 0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.05 0.09 0.25 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.03 -0.35 0.31 -0.02 -0.02 -0.00 -0.00 0.00 -0.00 34 1 0.55 0.33 -0.05 0.10 0.06 -0.01 -0.00 -0.00 -0.00 35 8 0.01 0.02 -0.05 -0.00 0.00 -0.01 -0.00 -0.00 0.00 36 1 -0.36 -0.30 0.06 -0.07 -0.06 0.01 0.00 0.00 -0.00 37 1 -0.09 0.00 0.03 0.01 -0.22 0.06 0.00 0.00 0.00 38 8 -0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 39 1 -0.01 0.04 -0.01 -0.04 0.18 -0.03 0.00 0.00 -0.00 88 89 90 A A A Frequencies -- 1514.0070 1521.1149 1534.3841 Red. masses -- 1.0928 1.0481 1.0636 Frc consts -- 1.4758 1.4288 1.4753 IR Inten -- 2.7385 5.5518 42.2520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 4 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.01 -0.04 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 8 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 -0.03 -0.06 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.10 0.66 -0.22 -0.00 0.00 -0.00 0.00 -0.01 0.01 13 1 0.44 0.06 -0.54 0.00 0.00 -0.00 -0.01 -0.00 0.01 14 1 0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.00 -0.01 18 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.01 19 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 21 1 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.01 0.01 22 1 -0.00 0.01 0.00 -0.01 0.00 -0.03 0.00 -0.01 -0.00 23 8 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 24 6 0.00 -0.00 -0.00 -0.02 0.01 -0.06 0.02 -0.05 -0.01 25 1 -0.00 -0.01 -0.00 0.22 -0.09 0.68 -0.17 -0.31 0.01 26 1 -0.01 0.01 -0.00 0.46 -0.13 -0.09 -0.22 0.56 -0.26 27 1 -0.00 0.01 0.01 -0.41 0.12 0.23 0.02 0.47 0.46 28 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.02 0.02 29 1 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.03 0.01 0.01 30 1 -0.03 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 31 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 35 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 38 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 91 92 93 A A A Frequencies -- 1563.4216 1631.8802 1672.3796 Red. masses -- 2.4021 6.7530 5.6859 Frc consts -- 3.4593 10.5956 9.3695 IR Inten -- 82.6567 11.9973 87.7108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 7 1 -0.00 0.00 -0.00 0.02 -0.00 0.03 0.00 0.00 -0.00 8 8 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 9 6 -0.02 0.01 0.01 0.01 0.04 0.00 -0.01 -0.00 0.01 10 8 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 12 1 0.00 0.00 -0.00 -0.02 0.01 -0.03 0.01 -0.01 0.01 13 1 0.00 0.00 0.01 0.00 -0.00 -0.03 -0.00 0.00 0.02 14 1 -0.03 0.01 0.01 -0.06 -0.11 0.01 -0.08 0.04 0.01 15 6 0.13 -0.05 -0.05 -0.10 -0.34 -0.01 0.19 -0.01 -0.07 16 6 -0.07 0.12 0.04 -0.07 0.24 0.05 -0.24 0.13 0.10 17 6 -0.10 -0.08 0.02 -0.10 -0.19 0.01 0.30 0.01 -0.10 18 6 0.17 -0.03 -0.06 0.07 0.38 0.03 -0.19 0.01 0.07 19 6 -0.05 0.10 0.03 0.05 -0.27 -0.05 0.22 -0.11 -0.09 20 6 -0.11 -0.06 0.03 0.15 0.18 -0.02 -0.29 -0.03 0.09 21 1 0.38 0.06 -0.12 -0.30 0.08 0.11 0.35 0.14 -0.10 22 1 0.31 -0.27 -0.14 -0.35 0.14 0.13 -0.14 0.29 0.08 23 8 -0.05 0.00 0.02 0.01 -0.04 -0.01 0.02 -0.00 -0.01 24 6 -0.03 -0.02 0.01 -0.01 0.01 0.00 0.02 0.01 -0.01 25 1 0.07 0.14 -0.01 -0.07 -0.08 0.01 -0.02 -0.07 -0.00 26 1 0.12 0.19 -0.15 -0.01 0.00 0.01 -0.07 -0.07 0.07 27 1 0.19 0.16 0.09 -0.01 0.01 -0.00 -0.10 -0.06 -0.03 28 1 0.37 0.04 -0.12 0.17 -0.13 -0.07 -0.32 -0.17 0.09 29 1 0.32 -0.29 -0.14 0.30 -0.15 -0.12 0.15 -0.31 -0.09 30 1 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 38 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 94 95 96 A A A Frequencies -- 3025.4371 3025.6601 3032.2273 Red. masses -- 1.0375 1.0722 1.0798 Frc consts -- 5.5951 5.7833 5.8495 IR Inten -- 62.9395 1.0992 11.3460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.01 0.00 -0.03 6 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.02 0.03 7 1 0.03 -0.01 -0.02 0.08 -0.03 -0.06 0.55 -0.23 -0.42 8 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 6 -0.01 -0.00 0.01 -0.04 -0.01 0.03 0.03 0.00 -0.03 12 1 0.13 -0.03 -0.10 0.52 -0.10 -0.41 -0.40 0.07 0.31 13 1 -0.02 0.04 -0.00 -0.07 0.17 -0.01 0.05 -0.12 0.01 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.02 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 24 6 -0.01 -0.05 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 25 1 0.22 -0.16 -0.09 -0.06 0.04 0.03 -0.00 0.00 0.00 26 1 0.16 0.29 0.55 -0.04 -0.08 -0.15 -0.00 -0.00 -0.01 27 1 -0.17 0.43 -0.46 0.05 -0.12 0.13 0.00 -0.01 0.01 28 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 29 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 30 1 0.03 -0.00 0.18 0.11 -0.02 0.65 0.07 -0.00 0.42 31 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 33 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 35 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.05 38 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 98 99 A A A Frequencies -- 3045.3105 3075.0697 3084.2946 Red. masses -- 1.0819 1.0875 1.0854 Frc consts -- 5.9116 6.0586 6.0833 IR Inten -- 74.1314 51.2405 7.4057 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 -0.01 -0.07 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 0.03 3 6 0.00 -0.00 -0.00 -0.06 0.04 0.04 -0.01 0.01 0.01 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.01 0.00 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.04 -0.02 -0.03 -0.00 0.00 0.00 0.01 -0.00 -0.01 7 1 -0.49 0.21 0.38 0.00 -0.00 -0.00 -0.08 0.03 0.06 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 0.03 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.35 0.06 0.27 -0.00 0.00 0.00 -0.01 0.00 0.01 13 1 0.04 -0.10 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.06 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 25 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.06 27 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.04 -0.04 28 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 1 0.10 -0.01 0.57 0.00 0.00 0.00 0.01 -0.00 0.05 31 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 33 1 -0.01 0.01 0.01 0.69 -0.40 -0.53 0.15 -0.09 -0.11 34 1 0.00 -0.00 0.00 0.05 0.02 0.22 -0.07 -0.02 -0.31 35 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 37 1 -0.03 -0.02 -0.11 -0.03 -0.02 -0.13 0.21 0.16 0.87 38 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 39 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 100 101 102 A A A Frequencies -- 3084.4904 3088.9774 3104.4738 Red. masses -- 1.1065 1.0871 1.0870 Frc consts -- 6.2027 6.1115 6.1725 IR Inten -- 45.9092 29.5123 31.5565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.03 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.08 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.02 8 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.08 0.00 0.00 0.00 10 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 0.00 0.00 0.02 -0.00 -0.02 -0.00 0.00 0.00 13 1 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.05 0.01 0.99 -0.00 -0.00 -0.01 15 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 22 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 6 -0.03 0.01 -0.09 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 1 -0.00 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 1 0.16 0.34 0.60 0.00 0.00 0.01 0.00 0.00 0.00 27 1 0.19 -0.47 0.47 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.02 31 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.12 0.07 0.09 34 1 -0.01 -0.00 -0.03 0.00 0.00 0.02 0.17 0.05 0.90 35 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 37 1 0.02 0.02 0.08 -0.01 -0.01 -0.04 0.08 0.06 0.34 38 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 103 104 105 A A A Frequencies -- 3132.0352 3158.2499 3202.8140 Red. masses -- 1.0966 1.0997 1.0879 Frc consts -- 6.3382 6.4628 6.5751 IR Inten -- 24.7587 27.1094 7.3380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.04 -0.08 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.18 0.02 0.14 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.32 0.91 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.01 15 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.01 21 1 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.17 0.83 0.16 22 1 -0.00 -0.00 0.00 0.02 0.02 -0.01 -0.23 -0.24 0.04 23 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.06 0.06 0.03 -0.00 0.00 0.00 25 1 -0.00 0.00 0.00 0.74 -0.52 -0.31 0.01 -0.01 -0.00 26 1 0.00 0.00 0.00 -0.06 -0.08 -0.17 -0.00 -0.00 -0.01 27 1 -0.00 0.00 -0.00 0.05 -0.12 0.14 0.00 -0.01 0.01 28 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 0.24 0.05 29 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.18 -0.18 0.04 30 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 35 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 106 107 108 A A A Frequencies -- 3204.8804 3219.0992 3225.7771 Red. masses -- 1.0875 1.0944 1.0921 Frc consts -- 6.5812 6.6817 6.6955 IR Inten -- 1.6820 6.8381 11.9645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 10 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 0.04 0.04 -0.01 -0.04 -0.04 0.01 0.00 0.00 -0.00 17 6 0.01 -0.05 -0.01 0.02 -0.06 -0.01 -0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.06 -0.06 0.01 20 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 21 1 0.07 -0.34 -0.07 0.00 -0.01 -0.00 -0.07 0.33 0.07 22 1 0.07 0.07 -0.01 0.05 0.05 -0.01 0.65 0.66 -0.13 23 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 25 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 27 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 28 1 -0.12 0.56 0.11 -0.16 0.73 0.15 0.00 -0.03 -0.00 29 1 -0.50 -0.50 0.10 0.45 0.44 -0.09 -0.04 -0.04 0.01 30 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 109 110 111 A A A Frequencies -- 3715.2282 3718.1958 3747.6739 Red. masses -- 1.0651 1.0651 1.0662 Frc consts -- 8.6621 8.6756 8.8231 IR Inten -- 34.5830 17.0066 35.6236 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 21 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 23 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 30 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 31 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.05 0.02 32 1 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.38 0.87 -0.32 33 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 34 1 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 35 8 -0.02 0.00 -0.06 0.00 -0.00 0.01 0.00 0.00 0.00 36 1 0.32 -0.08 0.93 -0.04 0.01 -0.12 -0.01 0.00 -0.02 37 1 -0.00 0.00 0.00 0.00 0.00 0.02 -0.00 0.00 0.00 38 8 -0.00 -0.00 -0.01 -0.02 -0.01 -0.06 -0.00 0.00 -0.00 39 1 0.04 0.02 0.11 0.36 0.16 0.91 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 8 and mass 15.99491 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 8 and mass 15.99491 Atom 39 has atomic number 1 and mass 1.00783 Molecular mass: 298.10525 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2322.336654 12015.911859 13199.503513 X 0.999995 0.002492 -0.001917 Y -0.002521 0.999878 -0.015417 Z 0.001879 0.015422 0.999879 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03730 0.00721 0.00656 Rotational constants (GHZ): 0.77712 0.15020 0.13673 Zero-point vibrational energy 841141.0 (Joules/Mol) 201.03752 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 49.86 71.31 84.34 112.00 137.55 (Kelvin) 159.91 225.86 239.53 253.21 276.56 349.83 353.13 389.32 424.10 442.50 468.78 496.55 499.55 519.91 554.32 592.26 601.01 621.82 644.33 669.20 719.14 728.70 763.49 795.02 840.15 882.62 932.89 943.61 1021.47 1042.60 1121.99 1145.70 1176.17 1193.15 1203.89 1230.09 1254.17 1302.58 1311.95 1379.23 1397.13 1409.98 1428.76 1475.77 1485.56 1510.03 1527.52 1544.86 1551.51 1586.37 1606.31 1623.26 1635.69 1646.47 1650.44 1704.85 1708.31 1731.23 1744.21 1752.02 1779.56 1795.97 1867.87 1870.21 1886.08 1898.49 1923.03 1932.14 1947.35 1966.94 1969.16 1993.77 2003.67 2019.49 2035.18 2044.90 2059.09 2065.28 2096.21 2099.76 2105.82 2157.76 2178.32 2188.55 2207.64 2249.41 2347.91 2406.18 4352.93 4353.25 4362.70 4381.52 4424.34 4437.61 4437.89 4444.35 4466.65 4506.30 4544.02 4608.13 4611.11 4631.57 4641.17 5345.38 5349.65 5392.07 Zero-point correction= 0.320374 (Hartree/Particle) Thermal correction to Energy= 0.338854 Thermal correction to Enthalpy= 0.339798 Thermal correction to Gibbs Free Energy= 0.273945 Sum of electronic and zero-point Energies= -1070.511427 Sum of electronic and thermal Energies= -1070.492947 Sum of electronic and thermal Enthalpies= -1070.492003 Sum of electronic and thermal Free Energies= -1070.557856 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 212.634 73.305 138.600 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.974 Rotational 0.889 2.981 34.265 Vibrational 210.857 67.343 61.362 Vibration 1 0.594 1.983 5.543 Vibration 2 0.595 1.978 4.835 Vibration 3 0.596 1.974 4.503 Vibration 4 0.599 1.964 3.945 Vibration 5 0.603 1.952 3.542 Vibration 6 0.607 1.940 3.249 Vibration 7 0.621 1.895 2.586 Vibration 8 0.624 1.884 2.475 Vibration 9 0.628 1.872 2.371 Vibration 10 0.634 1.851 2.206 Vibration 11 0.659 1.774 1.780 Vibration 12 0.660 1.770 1.763 Vibration 13 0.674 1.727 1.592 Vibration 14 0.689 1.683 1.446 Vibration 15 0.697 1.659 1.375 Vibration 16 0.710 1.624 1.281 Vibration 17 0.723 1.585 1.188 Vibration 18 0.725 1.581 1.179 Vibration 19 0.736 1.552 1.116 Vibration 20 0.754 1.502 1.018 Vibration 21 0.776 1.445 0.921 Vibration 22 0.781 1.432 0.900 Vibration 23 0.793 1.400 0.852 Vibration 24 0.807 1.366 0.802 Vibration 25 0.823 1.327 0.751 Vibration 26 0.855 1.250 0.659 Vibration 27 0.862 1.236 0.642 Vibration 28 0.886 1.182 0.586 Vibration 29 0.908 1.134 0.539 Vibration 30 0.941 1.066 0.478 Vibration 31 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.987111-126 -126.005634 -290.138695 Total V=0 0.226933D+22 21.355898 49.173772 Vib (Bot) 0.710219-141 -141.148608 -325.006680 Vib (Bot) 1 0.597255D+01 0.776160 1.787174 Vib (Bot) 2 0.417132D+01 0.620273 1.428232 Vib (Bot) 3 0.352318D+01 0.546935 1.259364 Vib (Bot) 4 0.264656D+01 0.422681 0.973260 Vib (Bot) 5 0.214842D+01 0.332119 0.764732 Vib (Bot) 6 0.184231D+01 0.265362 0.611018 Vib (Bot) 7 0.128901D+01 0.110256 0.253873 Vib (Bot) 8 0.121188D+01 0.083459 0.192171 Vib (Bot) 9 0.114281D+01 0.057975 0.133493 Vib (Bot) 10 0.104037D+01 0.017188 0.039577 Vib (Bot) 11 0.805281D+00 -0.094052 -0.216564 Vib (Bot) 12 0.796900D+00 -0.098596 -0.227026 Vib (Bot) 13 0.714000D+00 -0.146302 -0.336873 Vib (Bot) 14 0.647068D+00 -0.189050 -0.435304 Vib (Bot) 15 0.615695D+00 -0.210634 -0.485003 Vib (Bot) 16 0.574935D+00 -0.240381 -0.553498 Vib (Bot) 17 0.536284D+00 -0.270605 -0.623092 Vib (Bot) 18 0.532345D+00 -0.273807 -0.630463 Vib (Bot) 19 0.506767D+00 -0.295192 -0.679704 Vib (Bot) 20 0.467560D+00 -0.330163 -0.760227 Vib (Bot) 21 0.429267D+00 -0.367272 -0.845676 Vib (Bot) 22 0.421076D+00 -0.375639 -0.864942 Vib (Bot) 23 0.402464D+00 -0.395273 -0.910149 Vib (Bot) 24 0.383602D+00 -0.416119 -0.958149 Vib (Bot) 25 0.364137D+00 -0.438735 -1.010225 Vib (Bot) 26 0.328870D+00 -0.482975 -1.112092 Vib (Bot) 27 0.322636D+00 -0.491287 -1.131230 Vib (Bot) 28 0.301198D+00 -0.521148 -1.199988 Vib (Bot) 29 0.283306D+00 -0.547744 -1.261227 Vib (Bot) 30 0.259929D+00 -0.585146 -1.347349 Vib (Bot) 31 0.240033D+00 -0.619729 -1.426978 Vib (V=0) 0.163277D+07 6.212924 14.305786 Vib (V=0) 1 0.649344D+01 0.812475 1.870793 Vib (V=0) 2 0.470118D+01 0.672207 1.547813 Vib (V=0) 3 0.405848D+01 0.608364 1.400809 Vib (V=0) 4 0.319338D+01 0.504250 1.161078 Vib (V=0) 5 0.270583D+01 0.432301 0.995410 Vib (V=0) 6 0.240895D+01 0.381828 0.879191 Vib (V=0) 7 0.188259D+01 0.274755 0.632646 Vib (V=0) 8 0.181097D+01 0.257912 0.593864 Vib (V=0) 9 0.174741D+01 0.242394 0.558133 Vib (V=0) 10 0.165428D+01 0.218610 0.503368 Vib (V=0) 11 0.144788D+01 0.160733 0.370101 Vib (V=0) 12 0.144077D+01 0.158595 0.365178 Vib (V=0) 13 0.137166D+01 0.137247 0.316024 Vib (V=0) 14 0.131774D+01 0.119829 0.275917 Vib (V=0) 15 0.129315D+01 0.111648 0.257078 Vib (V=0) 16 0.126194D+01 0.101038 0.232649 Vib (V=0) 17 0.123321D+01 0.091038 0.209622 Vib (V=0) 18 0.123034D+01 0.090024 0.207288 Vib (V=0) 19 0.121191D+01 0.083470 0.192196 Vib (V=0) 20 0.118455D+01 0.073554 0.169365 Vib (V=0) 21 0.115899D+01 0.064080 0.147551 Vib (V=0) 22 0.115369D+01 0.062088 0.142962 Vib (V=0) 23 0.114185D+01 0.057611 0.132654 Vib (V=0) 24 0.113020D+01 0.053155 0.122394 Vib (V=0) 25 0.111854D+01 0.048653 0.112027 Vib (V=0) 26 0.109846D+01 0.040785 0.093910 Vib (V=0) 27 0.109506D+01 0.039437 0.090807 Vib (V=0) 28 0.108371D+01 0.034914 0.080392 Vib (V=0) 29 0.107468D+01 0.031281 0.072027 Vib (V=0) 30 0.106353D+01 0.026749 0.061591 Vib (V=0) 31 0.105463D+01 0.023101 0.053191 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.202306D+09 8.306008 19.125291 Rotational 0.687014D+07 6.836965 15.742695 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001482 -0.000000747 0.000001853 2 6 0.000003703 -0.000002567 0.000001304 3 6 -0.000003415 0.000011324 0.000000697 4 8 0.000000034 -0.000002493 0.000002735 5 6 -0.000001319 0.000000020 -0.000001947 6 6 0.000001247 0.000003812 -0.000001586 7 1 0.000000625 0.000000113 -0.000001488 8 8 -0.000006037 -0.000009403 0.000005304 9 6 0.000012025 0.000017462 -0.000008604 10 8 0.000000420 -0.000003655 0.000000284 11 6 0.000000439 -0.000001226 0.000000754 12 1 0.000000084 -0.000001062 0.000000850 13 1 0.000000251 -0.000001531 0.000000276 14 1 -0.000005172 -0.000004743 0.000000822 15 6 0.000020792 0.000010971 0.000000683 16 6 -0.000015741 -0.000003988 0.000005510 17 6 -0.000026111 -0.000010358 -0.000035801 18 6 0.000054870 0.000019568 0.000047661 19 6 -0.000008007 0.000009540 -0.000062851 20 6 -0.000017653 -0.000020545 0.000026511 21 1 -0.000001205 0.000002502 -0.000001757 22 1 -0.000001212 -0.000001700 0.000005487 23 8 -0.000033412 -0.000018281 -0.000001652 24 6 0.000033859 0.000023804 -0.000003313 25 1 -0.000004528 -0.000002861 0.000002279 26 1 -0.000005528 -0.000005766 0.000000847 27 1 -0.000008894 -0.000003558 -0.000001095 28 1 0.000006485 0.000003538 0.000010450 29 1 0.000003590 -0.000000459 0.000009041 30 1 -0.000000512 0.000000069 -0.000001059 31 8 -0.000000808 -0.000010567 0.000000012 32 1 0.000002985 0.000002288 -0.000002460 33 1 0.000000048 -0.000001798 0.000000338 34 1 -0.000000309 0.000000353 -0.000001176 35 8 -0.000001504 -0.000001751 -0.000002719 36 1 0.000000971 0.000000821 0.000002154 37 1 0.000002840 0.000002766 -0.000003908 38 8 -0.000013270 -0.000008799 0.000015843 39 1 0.000007887 0.000008908 -0.000010279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062851 RMS 0.000012974 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032820 RMS 0.000005374 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00365 0.00403 0.00465 0.00499 0.00557 Eigenvalues --- 0.00698 0.00834 0.01042 0.01173 0.01411 Eigenvalues --- 0.01484 0.01797 0.01903 0.02022 0.02165 Eigenvalues --- 0.02335 0.02391 0.02474 0.02774 0.02804 Eigenvalues --- 0.02838 0.03159 0.03394 0.04074 0.04497 Eigenvalues --- 0.04830 0.05044 0.05340 0.05395 0.05905 Eigenvalues --- 0.06119 0.06399 0.06570 0.06858 0.07053 Eigenvalues --- 0.07764 0.07939 0.08120 0.08899 0.09051 Eigenvalues --- 0.09140 0.09828 0.10342 0.10604 0.11054 Eigenvalues --- 0.11107 0.11573 0.11868 0.11969 0.12548 Eigenvalues --- 0.12824 0.13518 0.14878 0.15803 0.16485 Eigenvalues --- 0.17528 0.17881 0.18020 0.18756 0.18946 Eigenvalues --- 0.19036 0.19366 0.19655 0.19862 0.20562 Eigenvalues --- 0.21044 0.21833 0.22159 0.23212 0.23485 Eigenvalues --- 0.24436 0.24933 0.25675 0.26462 0.27978 Eigenvalues --- 0.28450 0.28933 0.30290 0.30744 0.31465 Eigenvalues --- 0.32006 0.32922 0.32951 0.32984 0.33060 Eigenvalues --- 0.33233 0.33445 0.33667 0.33801 0.33975 Eigenvalues --- 0.34620 0.34845 0.35853 0.36358 0.36397 Eigenvalues --- 0.36635 0.36755 0.37633 0.38275 0.38396 Eigenvalues --- 0.38856 0.39944 0.40422 0.42089 0.46087 Eigenvalues --- 0.47267 0.49916 0.49993 0.50266 0.50594 Eigenvalues --- 0.53992 Angle between quadratic step and forces= 72.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028401 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91208 -0.00000 0.00000 0.00001 0.00001 2.91209 R2 2.89941 0.00000 0.00000 0.00003 0.00003 2.89944 R3 2.07049 0.00000 0.00000 0.00000 0.00000 2.07049 R4 2.67489 0.00000 0.00000 0.00002 0.00002 2.67491 R5 2.90448 -0.00000 0.00000 -0.00003 -0.00003 2.90445 R6 2.06832 -0.00000 0.00000 -0.00000 -0.00000 2.06831 R7 2.67206 0.00000 0.00000 0.00001 0.00001 2.67207 R8 2.65962 -0.00000 0.00000 -0.00001 -0.00001 2.65961 R9 2.68844 0.00001 0.00000 0.00004 0.00004 2.68848 R10 2.07103 0.00000 0.00000 0.00000 0.00000 2.07103 R11 2.70504 0.00000 0.00000 0.00000 0.00000 2.70504 R12 2.89590 -0.00000 0.00000 -0.00001 -0.00001 2.89589 R13 2.88336 -0.00000 0.00000 -0.00000 -0.00000 2.88335 R14 2.07784 -0.00000 0.00000 -0.00000 -0.00000 2.07784 R15 2.07701 0.00000 0.00000 0.00001 0.00001 2.07702 R16 2.71465 -0.00000 0.00000 0.00000 0.00000 2.71465 R17 2.68405 0.00001 0.00000 0.00008 0.00008 2.68413 R18 2.67148 0.00000 0.00000 -0.00003 -0.00003 2.67145 R19 2.06815 -0.00000 0.00000 -0.00000 -0.00000 2.06815 R20 2.88613 -0.00000 0.00000 -0.00001 -0.00001 2.88612 R21 2.69464 0.00000 0.00000 0.00001 0.00001 2.69465 R22 2.07835 -0.00000 0.00000 -0.00001 -0.00001 2.07835 R23 2.06472 0.00000 0.00000 -0.00000 -0.00000 2.06472 R24 2.65214 0.00001 0.00000 0.00005 0.00005 2.65219 R25 2.63884 -0.00001 0.00000 -0.00006 -0.00006 2.63878 R26 2.62434 0.00001 0.00000 0.00001 0.00001 2.62435 R27 2.05183 0.00000 0.00000 -0.00000 -0.00000 2.05183 R28 2.65114 0.00002 0.00000 0.00006 0.00006 2.65120 R29 2.05145 -0.00001 0.00000 -0.00004 -0.00004 2.05141 R30 2.64557 -0.00003 0.00000 -0.00011 -0.00011 2.64547 R31 2.57808 0.00000 0.00000 0.00003 0.00003 2.57811 R32 2.64019 0.00003 0.00000 0.00009 0.00009 2.64029 R33 2.04865 -0.00000 0.00000 -0.00002 -0.00002 2.04863 R34 2.05240 -0.00000 0.00000 -0.00000 -0.00000 2.05240 R35 2.68098 0.00002 0.00000 0.00010 0.00010 2.68107 R36 2.06261 -0.00000 0.00000 -0.00001 -0.00001 2.06261 R37 2.07504 -0.00000 0.00000 -0.00002 -0.00002 2.07501 R38 2.07522 -0.00001 0.00000 -0.00003 -0.00003 2.07519 R39 1.83328 0.00000 0.00000 0.00001 0.00001 1.83328 R40 1.83745 -0.00000 0.00000 0.00000 0.00000 1.83746 R41 1.83724 0.00000 0.00000 0.00002 0.00002 1.83726 A1 1.92120 0.00000 0.00000 0.00008 0.00008 1.92128 A2 1.89670 0.00000 0.00000 0.00002 0.00002 1.89672 A3 1.96937 -0.00000 0.00000 -0.00012 -0.00012 1.96925 A4 1.89342 -0.00000 0.00000 -0.00003 -0.00003 1.89339 A5 1.92924 0.00000 0.00000 -0.00003 -0.00003 1.92920 A6 1.85098 0.00000 0.00000 0.00008 0.00008 1.85106 A7 1.92483 0.00000 0.00000 0.00008 0.00008 1.92491 A8 1.89604 -0.00000 0.00000 -0.00005 -0.00005 1.89599 A9 1.97602 -0.00000 0.00000 -0.00006 -0.00006 1.97596 A10 1.87956 0.00000 0.00000 0.00003 0.00003 1.87959 A11 1.92435 0.00000 0.00000 -0.00001 -0.00001 1.92434 A12 1.85926 0.00000 0.00000 0.00002 0.00002 1.85927 A13 1.97464 0.00000 0.00000 0.00001 0.00001 1.97464 A14 1.84748 -0.00000 0.00000 -0.00000 -0.00000 1.84748 A15 1.92228 0.00000 0.00000 0.00002 0.00002 1.92230 A16 1.96060 -0.00000 0.00000 -0.00002 -0.00002 1.96058 A17 1.83159 0.00000 0.00000 0.00001 0.00001 1.83160 A18 1.92880 -0.00000 0.00000 -0.00002 -0.00002 1.92878 A19 2.00534 0.00000 0.00000 -0.00001 -0.00001 2.00533 A20 1.95705 -0.00000 0.00000 0.00002 0.00002 1.95706 A21 1.87419 -0.00000 0.00000 -0.00000 -0.00000 1.87419 A22 1.91597 0.00000 0.00000 -0.00000 -0.00000 1.91597 A23 1.90518 0.00000 0.00000 0.00002 0.00002 1.90519 A24 1.90152 -0.00000 0.00000 -0.00002 -0.00002 1.90150 A25 1.90942 -0.00000 0.00000 -0.00001 -0.00001 1.90940 A26 1.97605 -0.00000 0.00000 0.00002 0.00002 1.97607 A27 1.90856 0.00000 0.00000 0.00002 0.00002 1.90858 A28 1.84109 0.00000 0.00000 -0.00002 -0.00002 1.84107 A29 1.90083 0.00000 0.00000 -0.00001 -0.00001 1.90082 A30 1.92278 -0.00000 0.00000 0.00000 0.00000 1.92278 A31 1.91346 0.00000 0.00000 -0.00001 -0.00001 1.91344 A32 1.99717 0.00000 0.00000 0.00001 0.00001 1.99718 A33 1.95153 -0.00000 0.00000 -0.00004 -0.00004 1.95149 A34 1.81898 -0.00000 0.00000 -0.00008 -0.00008 1.81891 A35 1.96469 -0.00000 0.00000 -0.00001 -0.00001 1.96467 A36 1.82123 0.00000 0.00000 0.00005 0.00005 1.82128 A37 1.97236 0.00001 0.00000 0.00004 0.00004 1.97241 A38 1.92293 0.00000 0.00000 0.00003 0.00003 1.92296 A39 1.98565 0.00000 0.00000 0.00002 0.00002 1.98567 A40 1.94944 0.00000 0.00000 0.00002 0.00002 1.94946 A41 1.90232 -0.00000 0.00000 0.00000 0.00000 1.90232 A42 1.92541 -0.00000 0.00000 -0.00002 -0.00002 1.92538 A43 1.93515 -0.00000 0.00000 -0.00000 -0.00000 1.93515 A44 1.84762 0.00000 0.00000 -0.00000 -0.00000 1.84762 A45 1.90312 0.00000 0.00000 0.00001 0.00001 1.90313 A46 2.11568 -0.00001 0.00000 -0.00005 -0.00005 2.11563 A47 2.09866 0.00001 0.00000 0.00003 0.00003 2.09869 A48 2.06593 0.00000 0.00000 0.00002 0.00002 2.06595 A49 2.11024 -0.00001 0.00000 -0.00002 -0.00002 2.11021 A50 2.08587 -0.00001 0.00000 -0.00006 -0.00006 2.08581 A51 2.08702 0.00001 0.00000 0.00008 0.00008 2.08711 A52 2.09848 -0.00001 0.00000 -0.00004 -0.00004 2.09844 A53 2.11587 0.00000 0.00000 0.00002 0.00002 2.11589 A54 2.06883 0.00001 0.00000 0.00003 0.00003 2.06886 A55 2.08560 0.00002 0.00000 0.00009 0.00009 2.08569 A56 2.02017 -0.00002 0.00000 -0.00013 -0.00013 2.02005 A57 2.17741 0.00000 0.00000 0.00003 0.00003 2.17745 A58 2.08721 -0.00001 0.00000 -0.00007 -0.00007 2.08714 A59 2.11278 0.00001 0.00000 0.00010 0.00010 2.11288 A60 2.08320 0.00000 0.00000 -0.00002 -0.00002 2.08317 A61 2.11885 0.00001 0.00000 0.00003 0.00003 2.11888 A62 2.08039 -0.00000 0.00000 0.00001 0.00001 2.08040 A63 2.08394 -0.00000 0.00000 -0.00004 -0.00004 2.08390 A64 2.06473 -0.00002 0.00000 -0.00009 -0.00009 2.06463 A65 1.84843 -0.00001 0.00000 -0.00005 -0.00005 1.84838 A66 1.94770 -0.00001 0.00000 -0.00005 -0.00005 1.94765 A67 1.94783 -0.00001 0.00000 -0.00005 -0.00005 1.94778 A68 1.90711 0.00000 0.00000 0.00003 0.00003 1.90714 A69 1.90687 0.00000 0.00000 0.00003 0.00003 1.90690 A70 1.90468 0.00001 0.00000 0.00008 0.00008 1.90476 A71 1.88349 -0.00000 0.00000 -0.00003 -0.00003 1.88345 A72 1.85038 -0.00000 0.00000 -0.00001 -0.00001 1.85036 A73 1.84771 -0.00001 0.00000 -0.00011 -0.00011 1.84760 D1 -0.87489 0.00000 0.00000 0.00027 0.00027 -0.87462 D2 1.18128 0.00000 0.00000 0.00032 0.00032 1.18159 D3 -3.04032 0.00000 0.00000 0.00027 0.00027 -3.04005 D4 1.19638 -0.00000 0.00000 0.00030 0.00030 1.19668 D5 -3.03063 0.00000 0.00000 0.00034 0.00034 -3.03029 D6 -0.96905 -0.00000 0.00000 0.00030 0.00030 -0.96875 D7 -3.03909 0.00000 0.00000 0.00034 0.00034 -3.03875 D8 -0.98292 0.00000 0.00000 0.00038 0.00038 -0.98253 D9 1.07867 0.00000 0.00000 0.00034 0.00034 1.07901 D10 0.85376 -0.00000 0.00000 -0.00026 -0.00026 0.85350 D11 2.97661 0.00000 0.00000 -0.00025 -0.00025 2.97636 D12 -1.25006 0.00000 0.00000 -0.00026 -0.00026 -1.25032 D13 -1.21952 -0.00000 0.00000 -0.00032 -0.00032 -1.21984 D14 0.90332 -0.00000 0.00000 -0.00031 -0.00031 0.90302 D15 2.95984 0.00000 0.00000 -0.00032 -0.00032 2.95952 D16 3.04104 -0.00000 0.00000 -0.00038 -0.00038 3.04066 D17 -1.11930 -0.00000 0.00000 -0.00037 -0.00037 -1.11966 D18 0.93722 -0.00000 0.00000 -0.00038 -0.00038 0.93684 D19 1.21030 0.00001 0.00000 0.00184 0.00184 1.21214 D20 -0.94946 0.00001 0.00000 0.00184 0.00184 -0.94762 D21 -2.99838 0.00001 0.00000 0.00184 0.00184 -2.99654 D22 0.95375 -0.00000 0.00000 -0.00014 -0.00014 0.95361 D23 -1.20054 -0.00000 0.00000 -0.00012 -0.00012 -1.20065 D24 2.99733 0.00000 0.00000 -0.00010 -0.00010 2.99723 D25 -1.11255 -0.00000 0.00000 -0.00014 -0.00014 -1.11268 D26 3.01635 0.00000 0.00000 -0.00011 -0.00011 3.01624 D27 0.93104 0.00000 0.00000 -0.00010 -0.00010 0.93094 D28 -3.13449 -0.00000 0.00000 -0.00016 -0.00016 -3.13466 D29 0.99441 -0.00000 0.00000 -0.00014 -0.00014 0.99426 D30 -1.09091 -0.00000 0.00000 -0.00013 -0.00013 -1.09104 D31 1.26499 0.00000 0.00000 0.00045 0.00045 1.26544 D32 -0.90070 0.00000 0.00000 0.00040 0.00040 -0.90030 D33 -2.93534 0.00000 0.00000 0.00036 0.00036 -2.93498 D34 -0.99387 0.00000 0.00000 -0.00005 -0.00005 -0.99391 D35 1.09674 0.00000 0.00000 -0.00006 -0.00006 1.09668 D36 -3.09006 -0.00000 0.00000 -0.00009 -0.00009 -3.09015 D37 -2.96326 -0.00000 0.00000 -0.00042 -0.00042 -2.96368 D38 1.15681 -0.00000 0.00000 -0.00042 -0.00042 1.15640 D39 -0.88224 -0.00000 0.00000 -0.00041 -0.00041 -0.88265 D40 0.93328 0.00000 0.00000 0.00009 0.00009 0.93338 D41 3.02601 0.00000 0.00000 0.00012 0.00012 3.02613 D42 -1.18291 0.00000 0.00000 0.00010 0.00010 -1.18280 D43 -0.86539 0.00000 0.00000 0.00008 0.00008 -0.86531 D44 -2.99257 -0.00000 0.00000 0.00005 0.00005 -2.99252 D45 1.19140 -0.00000 0.00000 0.00007 0.00007 1.19146 D46 -2.93995 0.00000 0.00000 0.00006 0.00006 -2.93989 D47 1.21606 0.00000 0.00000 0.00003 0.00003 1.21609 D48 -0.88316 -0.00000 0.00000 0.00005 0.00005 -0.88311 D49 1.25910 0.00000 0.00000 0.00008 0.00008 1.25917 D50 -0.86808 0.00000 0.00000 0.00005 0.00005 -0.86804 D51 -2.96730 -0.00000 0.00000 0.00007 0.00007 -2.96724 D52 -1.23392 -0.00000 0.00000 -0.00009 -0.00009 -1.23401 D53 2.90501 -0.00000 0.00000 -0.00011 -0.00011 2.90490 D54 0.81595 -0.00000 0.00000 -0.00010 -0.00010 0.81585 D55 0.89154 -0.00000 0.00000 -0.00006 -0.00006 0.89148 D56 -1.25272 -0.00000 0.00000 -0.00008 -0.00008 -1.25279 D57 2.94141 -0.00000 0.00000 -0.00007 -0.00007 2.94134 D58 2.97078 -0.00000 0.00000 -0.00008 -0.00008 2.97070 D59 0.82652 -0.00000 0.00000 -0.00009 -0.00009 0.82643 D60 -1.26253 0.00000 0.00000 -0.00009 -0.00009 -1.26262 D61 3.08984 -0.00000 0.00000 0.00002 0.00002 3.08986 D62 0.95147 0.00000 0.00000 0.00000 0.00000 0.95148 D63 -1.14012 0.00000 0.00000 0.00002 0.00002 -1.14010 D64 -0.98077 -0.00000 0.00000 -0.00003 -0.00003 -0.98080 D65 -2.93791 -0.00000 0.00000 -0.00004 -0.00004 -2.93794 D66 1.26167 0.00000 0.00000 -0.00001 -0.00001 1.26165 D67 0.96787 -0.00000 0.00000 0.00001 0.00001 0.96789 D68 2.92360 -0.00000 0.00000 -0.00006 -0.00006 2.92354 D69 -1.27049 0.00000 0.00000 0.00003 0.00003 -1.27046 D70 0.44168 -0.00000 0.00000 0.00007 0.00007 0.44174 D71 -2.78318 -0.00000 0.00000 0.00002 0.00002 -2.78315 D72 2.67318 -0.00000 0.00000 0.00004 0.00004 2.67322 D73 -0.55167 -0.00000 0.00000 -0.00001 -0.00001 -0.55168 D74 -1.58041 0.00000 0.00000 0.00015 0.00015 -1.58025 D75 1.47793 0.00000 0.00000 0.00011 0.00011 1.47803 D76 -0.94787 -0.00000 0.00000 0.00001 0.00001 -0.94786 D77 1.17756 -0.00000 0.00000 0.00003 0.00003 1.17759 D78 -3.04402 0.00000 0.00000 0.00003 0.00003 -3.04399 D79 3.07219 0.00000 0.00000 0.00000 0.00000 3.07220 D80 -0.08077 -0.00000 0.00000 -0.00005 -0.00005 -0.08082 D81 0.01234 0.00000 0.00000 0.00005 0.00005 0.01239 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D83 -3.07144 0.00000 0.00000 0.00002 0.00002 -3.07143 D84 0.06857 -0.00000 0.00000 -0.00005 -0.00005 0.06852 D85 -0.01077 -0.00000 0.00000 -0.00003 -0.00003 -0.01080 D86 3.12924 -0.00000 0.00000 -0.00009 -0.00009 3.12915 D87 -0.00752 -0.00000 0.00000 -0.00002 -0.00002 -0.00754 D88 3.13385 -0.00000 0.00000 -0.00001 -0.00001 3.13384 D89 -3.13774 0.00000 0.00000 0.00003 0.00003 -3.13771 D90 0.00364 0.00000 0.00000 0.00004 0.00004 0.00368 D91 0.00081 -0.00000 0.00000 -0.00002 -0.00002 0.00079 D92 -3.14127 0.00000 0.00000 0.00007 0.00007 -3.14120 D93 -3.14057 -0.00000 0.00000 -0.00003 -0.00003 -3.14060 D94 0.00054 0.00000 0.00000 0.00006 0.00006 0.00060 D95 0.00079 0.00000 0.00000 0.00004 0.00004 0.00083 D96 -3.13938 0.00000 0.00000 0.00004 0.00004 -3.13934 D97 -3.14026 -0.00000 0.00000 -0.00007 -0.00007 -3.14033 D98 0.00275 -0.00000 0.00000 -0.00006 -0.00006 0.00268 D99 3.13584 0.00000 0.00000 0.00005 0.00005 3.13589 D100 -0.00627 0.00000 0.00000 0.00016 0.00016 -0.00612 D101 0.00433 -0.00000 0.00000 -0.00001 -0.00001 0.00431 D102 -3.13568 0.00000 0.00000 0.00005 0.00005 -3.13563 D103 -3.13866 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D104 0.00451 0.00000 0.00000 0.00005 0.00005 0.00457 D105 -3.13891 0.00000 0.00000 0.00007 0.00007 -3.13884 D106 -1.06535 0.00000 0.00000 0.00005 0.00005 -1.06529 D107 1.07092 0.00000 0.00000 0.00009 0.00009 1.07101 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001950 0.001800 NO RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-4.495185D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5343 -DE/DX = 0.0 ! ! R3 R(1,37) 1.0957 -DE/DX = 0.0 ! ! R4 R(1,38) 1.4155 -DE/DX = 0.0 ! ! R5 R(2,3) 1.537 -DE/DX = 0.0 ! ! R6 R(2,34) 1.0945 -DE/DX = 0.0 ! ! R7 R(2,35) 1.414 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4074 -DE/DX = 0.0 ! ! R9 R(3,31) 1.4227 -DE/DX = 0.0 ! ! R10 R(3,33) 1.0959 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4314 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5324 -DE/DX = 0.0 ! ! R13 R(5,11) 1.5258 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0995 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0991 -DE/DX = 0.0 ! ! R16 R(6,8) 1.4365 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4204 -DE/DX = 0.0 ! ! R18 R(9,10) 1.4137 -DE/DX = 0.0 ! ! R19 R(9,14) 1.0944 -DE/DX = 0.0 ! ! R20 R(9,15) 1.5273 -DE/DX = 0.0 ! ! R21 R(10,11) 1.4259 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0998 -DE/DX = 0.0 ! ! R23 R(11,13) 1.0926 -DE/DX = 0.0 ! ! R24 R(15,16) 1.4035 -DE/DX = 0.0 ! ! R25 R(15,20) 1.3964 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3887 -DE/DX = 0.0 ! ! R27 R(16,29) 1.0858 -DE/DX = 0.0 ! ! R28 R(17,18) 1.403 -DE/DX = 0.0 ! ! R29 R(17,28) 1.0856 -DE/DX = 0.0 ! ! R30 R(18,19) 1.3999 -DE/DX = 0.0 ! ! R31 R(18,23) 1.3643 -DE/DX = 0.0 ! ! R32 R(19,20) 1.3972 -DE/DX = 0.0 ! ! R33 R(19,22) 1.0841 -DE/DX = 0.0 ! ! R34 R(20,21) 1.0861 -DE/DX = 0.0 ! ! R35 R(23,24) 1.4188 -DE/DX = 0.0 ! ! R36 R(24,25) 1.0915 -DE/DX = 0.0 ! ! R37 R(24,26) 1.0981 -DE/DX = 0.0 ! ! R38 R(24,27) 1.0981 -DE/DX = 0.0 ! ! R39 R(31,32) 0.9701 -DE/DX = 0.0 ! ! R40 R(35,36) 0.9723 -DE/DX = 0.0 ! ! R41 R(38,39) 0.9722 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.0812 -DE/DX = 0.0 ! ! A2 A(2,1,37) 108.6743 -DE/DX = 0.0 ! ! A3 A(2,1,38) 112.8295 -DE/DX = 0.0 ! ! A4 A(6,1,37) 108.4835 -DE/DX = 0.0 ! ! A5 A(6,1,38) 110.5351 -DE/DX = 0.0 ! ! A6 A(37,1,38) 106.0581 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2891 -DE/DX = 0.0 ! ! A8 A(1,2,34) 108.6323 -DE/DX = 0.0 ! ! A9 A(1,2,35) 113.2141 -DE/DX = 0.0 ! ! A10 A(3,2,34) 107.6923 -DE/DX = 0.0 ! ! A11 A(3,2,35) 110.2566 -DE/DX = 0.0 ! ! A12 A(34,2,35) 106.5285 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.1388 -DE/DX = 0.0 ! ! A14 A(2,3,31) 105.8527 -DE/DX = 0.0 ! ! A15 A(2,3,33) 110.1399 -DE/DX = 0.0 ! ! A16 A(4,3,31) 112.3332 -DE/DX = 0.0 ! ! A17 A(4,3,33) 104.9431 -DE/DX = 0.0 ! ! A18 A(31,3,33) 110.5111 -DE/DX = 0.0 ! ! A19 A(3,4,5) 114.8969 -DE/DX = 0.0 ! ! A20 A(4,5,6) 112.1315 -DE/DX = 0.0 ! ! A21 A(4,5,11) 107.3831 -DE/DX = 0.0 ! ! A22 A(4,5,30) 109.7772 -DE/DX = 0.0 ! ! A23 A(6,5,11) 109.1596 -DE/DX = 0.0 ! ! A24 A(6,5,30) 108.9479 -DE/DX = 0.0 ! ! A25 A(11,5,30) 109.4006 -DE/DX = 0.0 ! ! A26 A(1,6,5) 113.2207 -DE/DX = 0.0 ! ! A27 A(1,6,7) 109.3537 -DE/DX = 0.0 ! ! A28 A(1,6,8) 105.4854 -DE/DX = 0.0 ! ! A29 A(5,6,7) 108.9089 -DE/DX = 0.0 ! ! A30 A(5,6,8) 110.1671 -DE/DX = 0.0 ! ! A31 A(7,6,8) 109.6323 -DE/DX = 0.0 ! ! A32 A(6,8,9) 114.4299 -DE/DX = 0.0 ! ! A33 A(8,9,10) 111.8119 -DE/DX = 0.0 ! ! A34 A(8,9,14) 104.2156 -DE/DX = 0.0 ! ! A35 A(8,9,15) 112.5676 -DE/DX = 0.0 ! ! A36 A(10,9,14) 104.3518 -DE/DX = 0.0 ! ! A37 A(10,9,15) 113.0105 -DE/DX = 0.0 ! ! A38 A(14,9,15) 110.1774 -DE/DX = 0.0 ! ! A39 A(9,10,11) 113.7703 -DE/DX = 0.0 ! ! A40 A(5,11,10) 111.6957 -DE/DX = 0.0 ! ! A41 A(5,11,12) 108.9949 -DE/DX = 0.0 ! ! A42 A(5,11,13) 110.3163 -DE/DX = 0.0 ! ! A43 A(10,11,12) 110.8759 -DE/DX = 0.0 ! ! A44 A(10,11,13) 105.8607 -DE/DX = 0.0 ! ! A45 A(12,11,13) 109.041 -DE/DX = 0.0 ! ! A46 A(9,15,16) 121.2164 -DE/DX = 0.0 ! ! A47 A(9,15,20) 120.2462 -DE/DX = 0.0 ! ! A48 A(16,15,20) 118.3704 -DE/DX = 0.0 ! ! A49 A(15,16,17) 120.9063 -DE/DX = 0.0 ! ! A50 A(15,16,29) 119.5081 -DE/DX = 0.0 ! ! A51 A(17,16,29) 119.5824 -DE/DX = 0.0 ! ! A52 A(16,17,18) 120.2315 -DE/DX = 0.0 ! ! A53 A(16,17,28) 121.2315 -DE/DX = 0.0 ! ! A54 A(18,17,28) 118.5369 -DE/DX = 0.0 ! ! A55 A(17,18,19) 119.5015 -DE/DX = 0.0 ! ! A56 A(17,18,23) 115.7401 -DE/DX = 0.0 ! ! A57 A(19,18,23) 124.7584 -DE/DX = 0.0 ! ! A58 A(18,19,20) 119.5841 -DE/DX = 0.0 ! ! A59 A(18,19,22) 121.0589 -DE/DX = 0.0 ! ! A60 A(20,19,22) 119.357 -DE/DX = 0.0 ! ! A61 A(15,20,19) 121.4028 -DE/DX = 0.0 ! ! A62 A(15,20,21) 119.1984 -DE/DX = 0.0 ! ! A63 A(19,20,21) 119.3988 -DE/DX = 0.0 ! ! A64 A(18,23,24) 118.2948 -DE/DX = 0.0 ! ! A65 A(23,24,25) 105.9042 -DE/DX = 0.0 ! ! A66 A(23,24,26) 111.592 -DE/DX = 0.0 ! ! A67 A(23,24,27) 111.5995 -DE/DX = 0.0 ! ! A68 A(25,24,26) 109.2711 -DE/DX = 0.0 ! ! A69 A(25,24,27) 109.2573 -DE/DX = 0.0 ! ! A70 A(26,24,27) 109.1347 -DE/DX = 0.0 ! ! A71 A(3,31,32) 107.9138 -DE/DX = 0.0 ! ! A72 A(2,35,36) 106.018 -DE/DX = 0.0 ! ! A73 A(1,38,39) 105.8598 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.112 -DE/DX = 0.0 ! ! D2 D(6,1,2,34) 67.7004 -DE/DX = 0.0 ! ! D3 D(6,1,2,35) -174.182 -DE/DX = 0.0 ! ! D4 D(37,1,2,3) 68.5648 -DE/DX = 0.0 ! ! D5 D(37,1,2,34) -173.6228 -DE/DX = 0.0 ! ! D6 D(37,1,2,35) -55.5052 -DE/DX = 0.0 ! ! D7 D(38,1,2,3) -174.1075 -DE/DX = 0.0 ! ! D8 D(38,1,2,34) -56.2951 -DE/DX = 0.0 ! ! D9 D(38,1,2,35) 61.8225 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 48.902 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 170.5329 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -71.6382 -DE/DX = 0.0 ! ! D13 D(37,1,6,5) -69.8918 -DE/DX = 0.0 ! ! D14 D(37,1,6,7) 51.739 -DE/DX = 0.0 ! ! D15 D(37,1,6,8) 169.568 -DE/DX = 0.0 ! ! D16 D(38,1,6,5) 174.2172 -DE/DX = 0.0 ! ! D17 D(38,1,6,7) -64.152 -DE/DX = 0.0 ! ! D18 D(38,1,6,8) 53.677 -DE/DX = 0.0 ! ! D19 D(2,1,38,39) 69.4503 -DE/DX = 0.0 ! ! D20 D(6,1,38,39) -54.2949 -DE/DX = 0.0 ! ! D21 D(37,1,38,39) -171.6891 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 54.6378 -DE/DX = 0.0 ! ! D23 D(1,2,3,31) -68.7924 -DE/DX = 0.0 ! ! D24 D(1,2,3,33) 171.7286 -DE/DX = 0.0 ! ! D25 D(34,2,3,4) -63.752 -DE/DX = 0.0 ! ! D26 D(34,2,3,31) 172.8178 -DE/DX = 0.0 ! ! D27 D(34,2,3,33) 53.3387 -DE/DX = 0.0 ! ! D28 D(35,2,3,4) -179.6027 -DE/DX = 0.0 ! ! D29 D(35,2,3,31) 56.9671 -DE/DX = 0.0 ! ! D30 D(35,2,3,33) -62.5119 -DE/DX = 0.0 ! ! D31 D(1,2,35,36) 72.5041 -DE/DX = 0.0 ! ! D32 D(3,2,35,36) -51.5836 -DE/DX = 0.0 ! ! D33 D(34,2,35,36) -168.162 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -56.9471 -DE/DX = 0.0 ! ! D35 D(31,3,4,5) 62.8351 -DE/DX = 0.0 ! ! D36 D(33,3,4,5) -177.0524 -DE/DX = 0.0 ! ! D37 D(2,3,31,32) -169.8066 -DE/DX = 0.0 ! ! D38 D(4,3,31,32) 66.2566 -DE/DX = 0.0 ! ! D39 D(33,3,31,32) -50.572 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 53.4785 -DE/DX = 0.0 ! ! D41 D(3,4,5,11) 173.3847 -DE/DX = 0.0 ! ! D42 D(3,4,5,30) -67.7696 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -49.5787 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) -171.4588 -DE/DX = 0.0 ! ! D45 D(4,5,6,8) 68.2659 -DE/DX = 0.0 ! ! D46 D(11,5,6,1) -168.4432 -DE/DX = 0.0 ! ! D47 D(11,5,6,7) 69.6766 -DE/DX = 0.0 ! ! D48 D(11,5,6,8) -50.5987 -DE/DX = 0.0 ! ! D49 D(30,5,6,1) 72.1453 -DE/DX = 0.0 ! ! D50 D(30,5,6,7) -49.7349 -DE/DX = 0.0 ! ! D51 D(30,5,6,8) -170.0102 -DE/DX = 0.0 ! ! D52 D(4,5,11,10) -70.7036 -DE/DX = 0.0 ! ! D53 D(4,5,11,12) 166.4387 -DE/DX = 0.0 ! ! D54 D(4,5,11,13) 46.7448 -DE/DX = 0.0 ! ! D55 D(6,5,11,10) 51.0779 -DE/DX = 0.0 ! ! D56 D(6,5,11,12) -71.7797 -DE/DX = 0.0 ! ! D57 D(6,5,11,13) 168.5264 -DE/DX = 0.0 ! ! D58 D(30,5,11,10) 170.2086 -DE/DX = 0.0 ! ! D59 D(30,5,11,12) 47.3509 -DE/DX = 0.0 ! ! D60 D(30,5,11,13) -72.343 -DE/DX = 0.0 ! ! D61 D(1,6,8,9) 177.036 -DE/DX = 0.0 ! ! D62 D(5,6,8,9) 54.5155 -DE/DX = 0.0 ! ! D63 D(7,6,8,9) -65.3227 -DE/DX = 0.0 ! ! D64 D(6,8,9,10) -56.1957 -DE/DX = 0.0 ! ! D65 D(6,8,9,14) -168.3318 -DE/DX = 0.0 ! ! D66 D(6,8,9,15) 72.2873 -DE/DX = 0.0 ! ! D67 D(8,9,10,11) 55.4558 -DE/DX = 0.0 ! ! D68 D(14,9,10,11) 167.5065 -DE/DX = 0.0 ! ! D69 D(15,9,10,11) -72.7922 -DE/DX = 0.0 ! ! D70 D(8,9,15,16) 25.3101 -DE/DX = 0.0 ! ! D71 D(8,9,15,20) -159.463 -DE/DX = 0.0 ! ! D72 D(10,9,15,16) 153.1642 -DE/DX = 0.0 ! ! D73 D(10,9,15,20) -31.6088 -DE/DX = 0.0 ! ! D74 D(14,9,15,16) -90.5419 -DE/DX = 0.0 ! ! D75 D(14,9,15,20) 84.6851 -DE/DX = 0.0 ! ! D76 D(9,10,11,5) -54.3084 -DE/DX = 0.0 ! ! D77 D(9,10,11,12) 67.4708 -DE/DX = 0.0 ! ! D78 D(9,10,11,13) -174.4077 -DE/DX = 0.0 ! ! D79 D(9,15,16,17) 176.0238 -DE/DX = 0.0 ! ! D80 D(9,15,16,29) -4.6305 -DE/DX = 0.0 ! ! D81 D(20,15,16,17) 0.7097 -DE/DX = 0.0 ! ! D82 D(20,15,16,29) -179.9446 -DE/DX = 0.0 ! ! D83 D(9,15,20,19) -175.9797 -DE/DX = 0.0 ! ! D84 D(9,15,20,21) 3.9259 -DE/DX = 0.0 ! ! D85 D(16,15,20,19) -0.6186 -DE/DX = 0.0 ! ! D86 D(16,15,20,21) 179.287 -DE/DX = 0.0 ! ! D87 D(15,16,17,18) -0.4321 -DE/DX = 0.0 ! ! D88 D(15,16,17,28) 179.5559 -DE/DX = 0.0 ! ! D89 D(29,16,17,18) -179.7773 -DE/DX = 0.0 ! ! D90 D(29,16,17,28) 0.2107 -DE/DX = 0.0 ! ! D91 D(16,17,18,19) 0.0451 -DE/DX = 0.0 ! ! D92 D(16,17,18,23) -179.9773 -DE/DX = 0.0 ! ! D93 D(28,17,18,19) -179.9432 -DE/DX = 0.0 ! ! D94 D(28,17,18,23) 0.0344 -DE/DX = 0.0 ! ! D95 D(17,18,19,20) 0.0477 -DE/DX = 0.0 ! ! D96 D(17,18,19,22) -179.8707 -DE/DX = 0.0 ! ! D97 D(23,18,19,20) -179.9277 -DE/DX = 0.0 ! ! D98 D(23,18,19,22) 0.1538 -DE/DX = 0.0 ! ! D99 D(17,18,23,24) 179.6734 -DE/DX = 0.0 ! ! D100 D(19,18,23,24) -0.3504 -DE/DX = 0.0 ! ! D101 D(18,19,20,15) 0.2472 -DE/DX = 0.0 ! ! D102 D(18,19,20,21) -179.6583 -DE/DX = 0.0 ! ! D103 D(22,19,20,15) -179.833 -DE/DX = 0.0 ! ! D104 D(22,19,20,21) 0.2616 -DE/DX = 0.0 ! ! D105 D(18,23,24,25) -179.8425 -DE/DX = 0.0 ! ! D106 D(18,23,24,26) -61.0367 -DE/DX = 0.0 ! ! D107 D(18,23,24,27) 61.3643 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.188780D+01 0.479830D+01 0.160054D+02 x 0.172763D+01 0.439120D+01 0.146475D+02 y 0.406693D+00 0.103371D+01 0.344809D+01 z -0.643173D+00 -0.163478D+01 -0.545305D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.163826D+03 0.242764D+02 0.270112D+02 aniso 0.952850D+02 0.141198D+02 0.157104D+02 xx 0.143447D+03 0.212566D+02 0.236512D+02 yx 0.209482D+02 0.310421D+01 0.345390D+01 yy 0.148942D+03 0.220709D+02 0.245572D+02 zx 0.225144D-01 0.333629D-02 0.371212D-02 zy -0.405888D+02 -0.601464D+01 -0.669219D+01 zz 0.199088D+03 0.295018D+02 0.328252D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05306708 -0.00644888 0.03735520 6 2.60326797 -0.62027633 -0.98603832 6 4.56939408 -0.44063306 1.14423901 8 3.97217240 -1.95425251 3.24801193 6 1.55989697 -1.45205434 4.36424888 6 -0.58566497 -1.56632783 2.42266544 1 -2.33546390 -0.88768200 3.31239746 8 -0.93131963 -4.11655170 1.55883050 6 -1.32791321 -5.90798362 3.51780562 8 0.65847892 -5.88188041 5.30397011 6 1.11282132 -3.45695865 6.38766969 1 -0.48317528 -2.86864517 7.58192242 1 2.79354026 -3.67206647 7.56749023 1 -1.14578817 -7.73994072 2.57546548 6 -3.93673412 -5.66624548 4.72833507 6 -5.97959279 -4.62529344 3.39529344 6 -8.38124906 -4.55249191 4.45071499 6 -8.80497244 -5.54065752 6.87404327 6 -6.78821646 -6.59865812 8.22029469 6 -4.38242409 -6.65457054 7.13417470 1 -2.82412727 -7.48614240 8.17942359 1 -7.06251992 -7.37928711 10.09441480 8 -11.22747001 -5.37976032 7.74128153 6 -11.77367175 -6.36044270 10.17594317 1 -13.78927135 -6.04066526 10.47506930 1 -11.37932839 -8.39469166 10.28597653 1 -10.69814786 -5.37828294 11.65416383 1 -9.96564870 -3.73750520 3.43390366 1 -5.67298184 -3.84855216 1.52107936 1 1.57156860 0.42890852 5.24700853 8 4.73209480 2.16759359 1.77542513 1 6.16897414 2.38898953 2.89223312 1 6.40231679 -1.14321153 0.48397925 1 2.60898264 -2.56723725 -1.68406870 8 3.32327442 0.92660924 -3.04241018 1 3.66371683 2.58706053 -2.33301565 1 -0.12330202 2.00164119 0.53691843 8 -1.97874988 -0.38428966 -1.78033902 1 -2.08028676 -2.20105812 -2.03428010 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.188780D+01 0.479830D+01 0.160054D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.188780D+01 0.479830D+01 0.160054D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.163826D+03 0.242764D+02 0.270112D+02 aniso 0.952850D+02 0.141198D+02 0.157104D+02 xx 0.198794D+03 0.294582D+02 0.327766D+02 yx 0.163417D+02 0.242158D+01 0.269438D+01 yy 0.128318D+03 0.190148D+02 0.211568D+02 zx -0.286679D+02 -0.424814D+01 -0.472670D+01 zy -0.263742D+02 -0.390825D+01 -0.434851D+01 zz 0.164365D+03 0.243564D+02 0.271001D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-31G(d)\C14H18O7\ZDANOVSKAIA\12-Jan- 2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\Galacto-Ax C14H18O7\\0,1\C,0.0070489228,0.0116825782,-0.031698 9495\C,-0.0087533858,0.0018835986,1.5091974602\C,1.4273682473,-0.00003 14429,2.0568040746\O,2.2097839262,1.0595227682,1.5608462253\C,2.310334 3169,1.1179407881,0.1341301925\C,0.9350426366,1.1219358359,-0.54184570 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SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 3 hours 37 minutes 3.8 seconds. Elapsed time: 0 days 0 hours 18 minutes 6.8 seconds. File lengths (MBytes): RWF= 543 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 12 23:01:29 2021.